![C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-, (2R, 3R, 3aS, 9aR)- (9CI, ACI) Featured duab](https://cdn.globalso.com/nvchem/C30H28N2O7-6H-Furo.jpg)
C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 528.55 ib | - |
| Melting Point (Kev sim) | 129.5-130 ° C | - |
| Boiling Point (Predicted) | 688.2 ± 65.0 ° C | Xov: 760 Torr |
| Ceev (Predicted) | 1.35 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr |
| pKa (Predicted) | 12.51 ± 0.40 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES O=C1N=C2OC3C(O)C(OC3N2C=C1)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Isomeric SMILES C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=CC(=O)N3)[H])[H] )(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI = 1S/C30H28N2O7/c1-35-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(36- 2) 15-11-21)37-18-24-26(34)27-28(38-24)32-17-16-25(33)31-29(32)39-27/h3-17, 24,26-28,34H,18H2,1-2H3/t24-,26-,27+,28-/m1/s1
InChI Key
OEIRLWHCGAICDW-AOGFTHLWSA-N
2 Lwm lub npe rau cov khoom no
(2R,3R,3aS,9aR)-2-[[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-6H-furo[2′,3′:4 ,5]oxazolo[3,2-a] pyrimidin-6-one (ACI); 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a -
tetrahydro-3-hydroxy-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI)
| Cov khoom muaj |
| Kub |
Kub
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Melting Point | 129.5-130 ° C | (1) CAS | |
(1) Szlenkier, Maurycy; Nucleosides, Nucleotides & Nucleic Acids, (2016), 35(8), 410-425, CAplus
| Spectra muaj |
| 1 H NMR |
| 13 C NMR |
| IR |
| Pawg |
Huab Cua Huab Cua
| Cov khoom muaj |
| Tshuaj lom neeg |
| Tshuaj |
| Qhov ntom |
| Lipinski |
| Cov qauv ntsig txog |
| Kub |
Tshuaj lom neeg
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Bioconcentration Factor | 1360 | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1360 | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1360 | pH 3; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1360 | pH 4; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1360 | pH 5; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1360 | pH 6; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1360 | pH 7; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Bioconcentration Factor | 1360 | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1360 | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1350 | pH 10; Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tshuaj
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 6 080 | pH 1; Kub: 25 ° C | (1) ACD |
| Koc | 6 080 | pH 2; Kub: 25 ° C | (1) ACD |
| Koc | 6 080 | pH 3; Kub: 25 ° C | (1) ACD |
| Koc | 6 080 | pH 4; Kub: 25 ° C | (1) ACD |
| Koc | 6 080 | pH 5; Kub: 25 ° C | (1) ACD |
| Koc | 6 080 | pH 6; Kub: 25 ° C | (1) ACD |
| Koc | 6 080 | pH 7; Kub: 25 ° C | (1) ACD |
| Koc | 6 080 | pH 8; Kub: 25 ° C | (1) ACD |
| Koc | ib 6070 | pH 9; Kub: 25 ° C | (1) ACD |
| Koc | ib 6060 | pH 10; Kub: 25 ° C | (1) ACD |
| logD | 4.42 ib | pH 1; Kub: 25 ° C | (1) ACD |
| logD | 4.42 ib | pH 2; Kub: 25 ° C | (1) ACD |
| logD | 4.42 ib | pH 3; Kub: 25 ° C | (1) ACD |
| logD | 4.42 ib | pH 4; Kub: 25 ° C | (1) ACD |
| logD | 4.42 ib | pH 5; Kub: 25 ° C | (1) ACD |
| logD | 4.42 ib | pH 6; Kub: 25 ° C | (1) ACD |
| logD | 4.42 ib | pH 7; Kub: 25 ° C | (1) ACD |
| logD | 4.42 ib | pH 8; Kub: 25 ° C | (1) ACD |
| logD | 4.42 ib | pH 9; Kub: 25 ° C | (1) ACD |
| logD | 4.42 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logP | 4.424 ± 0.618 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 5.8 x 10-4 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.8 x 10-4 g / L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.8 x 10-4 g / L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.8 x 10-4 g / L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.8 x 10-4 g / L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.8 x 10-4 g / L | pH 5; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Loj Solubility | 5.8 x 10-4 g / L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.8 x 10-4 g / L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.8 x 10-4 g / L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.8 x 10-4 g / L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.8 x 10-4 g / L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.8 x 10-4 g / L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 1.1 x 10-6 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol / L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 528.55 ib | ||
| pKa | 12.51 ± 0.40 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | -4.70 ± 0.60 | Qhov kub thiab txias tshaj plaws: 25 ° C | (1) ACD |
| Vapor Siab | 6.91 x 10-20 Torr | Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Qhov ntom
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Qhov ntom | 1.35 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
| Molar Volume | 389.8 ± 7.0 cm3/mol | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Dawb Rotatable Bonds | 9 | (1) ACD | |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| H Txais | 9 | (1) ACD | |
| H Pub | 1 | (1) ACD | |
| H Pub/Acceptor Sum | 10 | (1) ACD | |
| logP | 4.424 ± 0.618 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 528.55 ib |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Cov qauv ntsig txog
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Polar Surface Area | 99.1a 2 | (1) ACD | |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kub
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Boiling Point | 688.2 ± 65.0 ° C | Xov: 760 Torr | (1) ACD |
| Enthalpy ntawm Vaporization | 105.96 ± 3.0 kJ/mol | Xov: 760 Torr | (1) ACD |
| Flash Point | 370.0 ± 34.3 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra muaj
1 H NMR
13 C NMR
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