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)

khoom

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 ntaub ntawv tseem ceeb:


Product Detail

Khoom cim npe

Lub cev muaj zog

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
Density (Tswv Ntuj) 1.35 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 12.51 ± 0.40 Feem ntau acidic kub: 25 ° C

Lwm Lub Npe thiab Tus Kheej

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-(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)

Kev sim khoom

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

Kev sim Spectra

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)

Predicted Spectra

Spectra muaj
1 H NMR
13 C NMR


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