methyl 9-(benzyloxy)-3-[(2,3-dimethoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 348155
• 分子式: C27H30N2O6
• 平均质量: 478.5369
• 单一同位素质量: 478.21038669
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(c(OC)ccc1)OC)CC2)OCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccc2)cc(=O)n2c1CCN(CC2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C27H30N2O6/c1-32-22-11-7-10-20(26(22)33-2)17-28-13-12-21-25(27(31)34-3)23(16-24(30)29(21)15-14-28)35-18-19-8-5-4-6-9-19/h4-11,16H,12-15,17-18H2,1-3H3
• InChIKey: CYDHYMOHGROIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(benzyloxy)-3-[(2,3-dimethoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(benzyloxy)-3-[(2,3-dimethoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(benzyloxy)-3-(2,3-dimethoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

Provided by Chembridge

• Log P: 3.67
• LOG S: -3.23
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0

JChem

• 摩尔折射率: 134.4914 cm^3
• 极化性: 51.152863 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0687618
• LogD (pH = 7.4): 2.4848819
• Log P: 2.6545808