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

• ChemBase编号: 358331
• 分子式: C26H27N3O7
• 平均质量: 493.50848
• 单一同位素质量: 493.18490022
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(c(cc1)OC)OC)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H27N3O7/c1-33-20-8-7-17(14-21(20)34-2)25(31)28-11-9-19-24(26(32)35-3)22(15-23(30)29(19)13-12-28)36-16-18-6-4-5-10-27-18/h4-8,10,14-15H,9,11-13,16H2,1-3H3
• InChIKey: BNSSOEXBMHRCRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3,4-dimethoxybenzoyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3,4-dimethoxybenzoyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3,4-dimethoxybenzoyl)-7-oxo-9-(2-pyridinylmethoxy)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.86710155
• LogD (pH = 7.4): 0.87487584
• Log P: 0.8749759
• 摩尔折射率: 132.1414 cm^3
• 极化性: 49.78736 Å^3
• 极化表面积: 107.5 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: 8
• 质子供体: 0
• Log P: 1.17
• LOG S: -3.88
• 极化表面积: 109.19 Å^2
• 可自由旋转的化学键: 5