1-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 754600
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CCC(=O)NCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1nc2cc(C)ccc2cc1CN1CCNC(=O)CC1
• InChI: InChI=1S/C24H27N3O3/c1-16-4-5-17-13-19(15-27-10-8-23(28)25-9-11-27)24(26-20(17)12-16)18-6-7-21(29-2)22(14-18)30-3/h4-7,12-14H,8-11,15H2,1-3H3,(H,25,28)
• InChIKey: UVIRDTRBTISQAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}-1,4-diazepan-5-one
• 别名: 1-{[2-(3,4-dimethoxyphenyl)-7-methyl-3-quinolinyl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.296613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3401026
• LogD (pH = 7.4): 2.0803921
• Log P: 3.2636564
• 摩尔折射率: 116.7877 cm^3
• 极化性: 47.788567 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.63
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5