methyl 9-(cyclopentyloxy)-3-[(2,6-dimethoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 320419
• 分子式: C25H32N2O6
• 平均质量: 456.53138
• 单一同位素质量: 456.22603675
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(OC)cccc1OC)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)Cc1c(OC)cccc1OC
• InChI: InChI=1S/C25H32N2O6/c1-30-20-9-6-10-21(31-2)18(20)16-26-12-11-19-24(25(29)32-3)22(33-17-7-4-5-8-17)15-23(28)27(19)14-13-26/h6,9-10,15,17H,4-5,7-8,11-14,16H2,1-3H3
• InChIKey: OHBYEKDMNKABFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-[(2,6-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-(cyclopentyloxy)-3-[(2,6-dimethoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-(2,6-dimethoxybenzyl)-7-oxo-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): 0.85095346
• LogD (pH = 7.4): 2.1603117
• Log P: 2.2848096
• 摩尔折射率: 126.292 cm^3
• 极化性: 48.215008 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.72
• LOG S: -2.2
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 5