methyl 3-[(3-methylphenyl)methyl]-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: 424480
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(ccc1)C)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)Cc1cccc(c1)C
• InChI: InChI=1S/C25H31N3O5/c1-18-5-3-6-19(15-18)17-26-10-8-20-24(25(31)32-2)21(16-23(30)28(20)12-11-26)33-14-13-27-9-4-7-22(27)29/h3,5-6,15-16H,4,7-14,17H2,1-2H3
• InChIKey: SMSZJIOARWMTIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3-methylphenyl)methyl]-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-[(3-methylphenyl)methyl]-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-(3-methylbenzyl)-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1264607
• LogD (pH = 7.4): 0.62132543
• Log P: 1.2314135
• 摩尔折射率: 127.1792 cm^3
• 极化性: 47.99101 Å^3
• 极化表面积: 79.39 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: 6
• 质子供体: 0
• Log P: 2.45
• LOG S: -1.21
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7