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

• ChemBase编号: 366331
• 分子式: C26H31N3O6
• 平均质量: 481.54084
• 单一同位素质量: 481.22128573
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(c(ccc1)C)C)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C26H31N3O6/c1-17-6-4-7-19(18(17)2)25(32)28-11-9-20-24(26(33)34-3)21(16-23(31)29(20)13-12-28)35-15-14-27-10-5-8-22(27)30/h4,6-7,16H,5,8-15H2,1-3H3
• InChIKey: VCQDQDUZOLGGQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,3-dimethylbenzoyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2,3-dimethylbenzoyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,3-dimethylbenzoyl)-7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Log P: 1.1014305
• 摩尔折射率: 132.5495 cm^3
• 极化性: 49.266426 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1014303
• LogD (pH = 7.4): 1.1014305

Provided by Chembridge

• Log P: 1.65
• LOG S: -3.15
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0