methyl 1-{3-[(4-ethoxyphenyl)methyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperidine-2-carboxylate

• ChemBase编号: 592254
• 分子式: C27H35N3O6
• 平均质量: 497.5833
• 单一同位素质量: 497.25258586
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(cc1)OCC)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)N1CCCCC1C(=O)OC)OC
• InChI: InChI=1S/C27H35N3O6/c1-4-36-20-10-8-19(9-11-20)18-28-14-12-21-25(23(34-2)17-24(31)29(21)16-15-28)26(32)30-13-6-5-7-22(30)27(33)35-3/h8-11,17,22H,4-7,12-16,18H2,1-3H3
• InChIKey: CQXMCBQKKNOBCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{3-[(4-ethoxyphenyl)methyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{3-[(4-ethoxyphenyl)methyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperidine-2-carboxylate
• 别名: methyl 1-{[3-(4-ethoxybenzyl)-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepin-10-yl]carbonyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3430994
• LogD (pH = 7.4): 1.1659458
• Log P: 1.3919688
• 摩尔折射率: 137.7517 cm^3
• 极化性: 52.4361 Å^3
• 极化表面积: 88.62 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: 2.89
• LOG S: -3.14
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 4