methyl 3-(2,3-dimethylbenzoyl)-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 329382
• 分子式: C26H33N3O6
• 平均质量: 483.55672
• 单一同位素质量: 483.23693579
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(c(ccc1)C)C)CC2)OCCN1CCOCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCOCC2)cc(=O)n2c1CCN(CC2)C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C26H33N3O6/c1-18-5-4-6-20(19(18)2)25(31)28-8-7-21-24(26(32)33-3)22(17-23(30)29(21)10-9-28)35-16-13-27-11-14-34-15-12-27/h4-6,17H,7-16H2,1-3H3
• InChIKey: ABBGMQZVQSSOMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,3-dimethylbenzoyl)-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2,3-dimethylbenzoyl)-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,3-dimethylbenzoyl)-9-[2-(4-morpholinyl)ethoxy]-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): 0.25654486
• LogD (pH = 7.4): 1.3588296
• Log P: 1.4290328
• 摩尔折射率: 134.4575 cm^3
• 极化性: 50.25734 Å^3
• 极化表面积: 88.62 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: 2.07
• LOG S: -2.65
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6