3-({[(4-chlorophenyl)methyl]amino}methyl)-1-(cyclohexylmethyl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 332898
• 分子式: C26H31ClN2O3
• 平均质量: 454.98894
• 单一同位素质量: 454.20232054
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCc1ccc(Cl)cc1)CC1CCCCC1
• Canonical SMILES: COc1cc2cc(CNCc3ccc(cc3)Cl)c(=O)n(c2cc1OC)CC1CCCCC1
• InChI: InChI=1S/C26H31ClN2O3/c1-31-24-13-20-12-21(16-28-15-18-8-10-22(27)11-9-18)26(30)29(23(20)14-25(24)32-2)17-19-6-4-3-5-7-19/h8-14,19,28H,3-7,15-17H2,1-2H3
• InChIKey: XOGNCCHJLRWJOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4-chlorophenyl)methyl]amino}methyl)-1-(cyclohexylmethyl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(4-chlorophenyl)methyl]amino}methyl)-1-(cyclohexylmethyl)-6,7-dimethoxyquinolin-2-one
• 别名: 3-{[(4-chlorobenzyl)amino]methyl}-1-(cyclohexylmethyl)-6,7-dimethoxy-2(1H)-quinolinone

理论计算性质

JChem

• 极化性: 50.008995 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3949401
• LogD (pH = 7.4): 4.1180806
• Log P: 5.029145
• 摩尔折射率: 129.0478 cm^3

Provided by Chembridge

• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 4.99
• LOG S: -5.37