![C31H30N2O7 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-7-methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C31H30N2O7 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-7-methyl-, (2R, 3R, 3aS, 9aR)- (9CI, ACI) Featured duab](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 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-7-methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 542.58 ib | - |
| Boiling Point (Predicted) | 692.9 ± 65.0 ° C | Xov: 760 Torr |
| Ceev (Predicted) | 1.33 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr |
| pKa (Predicted) | 12.51 ± 0.60 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES O=C1N=C2OC3C(O)C(OC3N2C=C1C)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=C(C)C(=O)N3)[H] )[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI = 1S/C31H30N2O7/c1-19-17-33-29-27(40-30(33)32-28(19)35)26(34)25(39-29)18-38-31(20- 7-5-4-6-8-20, 21-9-13-23(36-2) 14-10-21 hnub
22-11-15-24(37-3)16-12-22/h4-17,25-27,29,34H,18H2,1-3H3/t25-,26-,27+,29-/m1 /s1
InChI Key
BQEQCEZNLIKSSH-CITHKVLSSA-N
1 Lwm Lub Npe rau Cov Khoom no
(2R,3R,3aS,9aR)-2-[[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-6H-furo[2′, 3′:4,5]oxazolo [3,2-a]pyrimidin-6-one (ACI)
Spectra muaj
1 H NMR
13 C NMR
Pawg
| 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 | 2800 | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2800 | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2800 | pH 3; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2800 | pH 4; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2800 | pH 5; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2800 | pH 6; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2800 | pH 7; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2800 | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2800 | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2790 ib | 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 | 10 200 | pH 1; Kub: 25 ° C | (1) ACD |
| Koc | 10 200 | pH 2; Kub: 25 ° C | (1) ACD |
| Koc | 10 200 | pH 3; Kub: 25 ° C | (1) ACD |
| Koc | 10 200 | pH 4; Kub: 25 ° C | (1) ACD |
| Koc | 10 200 | pH 5; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 10 200 | pH 6; Kub: 25 ° C | (1) ACD |
| Koc | 10 200 | pH 7; Kub: 25 ° C | (1) ACD |
| Koc | 10 200 | pH 8; Kub: 25 ° C | (1) ACD |
| Koc | 10 200 | pH 9; Kub: 25 ° C | (1) ACD |
| Koc | 10 200 | pH 10; Kub: 25 ° C | (1) ACD |
| logD | 4.84 ib | pH 1; Kub: 25 ° C | (1) ACD |
| logD | 4.84 ib | pH 2; Kub: 25 ° C | (1) ACD |
| logD | 4.84 ib | pH 3; Kub: 25 ° C | (1) ACD |
| logD | 4.84 ib | pH 4; Kub: 25 ° C | (1) ACD |
| logD | 4.84 ib | pH 5; Kub: 25 ° C | (1) ACD |
| logD | 4.84 ib | pH 6; Kub: 25 ° C | (1) ACD |
| logD | 4.84 ib | pH 7; Kub: 25 ° C | (1) ACD |
| logD | 4.84 ib | pH 8; Kub: 25 ° C | (1) ACD |
| logD | 4.84 ib | pH 9; Kub: 25 ° C | (1) ACD |
| logD | 4.84 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logP | 4.839 ± 0.618 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 3.6 x 10-4 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.6 x 10-4 g / L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.6 x 10-4 g / L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.6 x 10-4 g / L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.6 x 10-4 g / L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.6 x 10-4 g / L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.6 x 10-4 g / L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.6 x 10-4 g / L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.6 x 10-4 g / L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.6 x 10-4 g / L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.6 x 10-4 g / L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.6 x 10-4 g / L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 6.6 x 10-7 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 6.6 x 10-7 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.7 x 10-7 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol / L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 542.58 ib | ||
| pKa | 12.51 ± 0.60 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | -4.38 ± 0.60 | Qhov kub thiab txias tshaj plaws: 25 ° C | (1) ACD |
| Vapor Siab | 3.73 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 | 1.33 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
| Molar Volume | 404.9 ± 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 | |
| H Txais | 9 | (1) ACD | |
| H Pub | 1 | (1) ACD | |
| H Pub/Acceptor Sum | 10 | (1) ACD | |
| logP | 4.839 ± 0.618 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 542.58 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 | 692.9 ± 65.0 ° C | Xov: 760 Torr | (1) ACD |
| Enthalpy ntawm Vaporization | 106.61 ± 3.0 kJ/mol | Xov: 760 Torr | (1) ACD |
| Flash Point | 372.8 ± 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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