methyl 3-{[4-(methoxycarbonyl)phenyl]methyl}-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 462872
• 分子式: C27H29N3O6
• 平均质量: 491.53566
• 单一同位素质量: 491.20563566
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(C(=O)OC)cc1)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C27H29N3O6/c1-34-26(32)20-8-6-19(7-9-20)18-29-13-10-22-25(27(33)35-2)23(17-24(31)30(22)15-14-29)36-16-11-21-5-3-4-12-28-21/h3-9,12,17H,10-11,13-16,18H2,1-2H3
• InChIKey: GMUYYCMYDFJTJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-(methoxycarbonyl)phenyl]methyl}-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-{[4-(methoxycarbonyl)phenyl]methyl}-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[4-(methoxycarbonyl)benzyl]-7-oxo-9-[2-(2-pyridinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.025766755
• LogD (pH = 7.4): 1.787684
• Log P: 2.0742126
• 摩尔折射率: 135.6106 cm^3
• 极化性: 51.42137 Å^3
• 极化表面积: 98.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.06
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 8