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

• ChemBase编号: 660002
• 分子式: C25H30N2O7
• 平均质量: 470.5149
• 单一同位素质量: 470.20530131
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(c(OC)ccc1)OC)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1cccc(c1OC)OC
• InChI: InChI=1S/C25H30N2O7/c1-31-19-10-6-9-17(23(19)32-2)24(29)26-12-11-18-22(25(30)33-3)20(34-16-7-4-5-8-16)15-21(28)27(18)14-13-26/h6,9-10,15-16H,4-5,7-8,11-14H2,1-3H3
• InChIKey: AHDWHUCSOPAKSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-(2,3-dimethoxybenzoyl)-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-(2,3-dimethoxybenzoyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-(2,3-dimethoxybenzoyl)-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): 1.6414052
• LogD (pH = 7.4): 1.6414052
• Log P: 1.6414052
• 摩尔折射率: 126.6211 cm^3
• 极化性: 47.738052 Å^3
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.38
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 4