9-methoxy-10-(pyrrolidine-1-carbonyl)-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 497003
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1cc(c(cc1C)C)C)CC2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C25H33N3O3/c1-17-13-19(3)20(14-18(17)2)16-26-10-7-21-24(25(30)27-8-5-6-9-27)22(31-4)15-23(29)28(21)12-11-26/h13-15H,5-12,16H2,1-4H3
• InChIKey: KHXVFOIPPXQTLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-10-(pyrrolidine-1-carbonyl)-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 9-methoxy-10-(pyrrolidine-1-carbonyl)-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-10-(1-pyrrolidinylcarbonyl)-3-(2,4,5-trimethylbenzyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06896905
• LogD (pH = 7.4): 1.8213134
• Log P: 2.452694
• 摩尔折射率: 126.4635 cm^3
• 极化性: 47.0498 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.82
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3