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

• ChemBase编号: 695803
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(N(CC)CC)cc1)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)N(CC)CC
• InChI: InChI=1S/C27H37N3O4/c1-4-29(5-2)21-12-10-20(11-13-21)19-28-15-14-23-26(27(32)33-3)24(34-22-8-6-7-9-22)18-25(31)30(23)17-16-28/h10-13,18,22H,4-9,14-17,19H2,1-3H3
• InChIKey: RQTCSUZQBVVQTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-{[4-(diethylamino)phenyl]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-{[4-(diethylamino)phenyl]methyl}-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-[4-(diethylamino)benzyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0330089
• LogD (pH = 7.4): 2.8740392
• Log P: 3.4218118
• 摩尔折射率: 137.2914 cm^3
• 极化性: 51.661476 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.94
• LOG S: -3.88
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5