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

• ChemBase编号: 322345
• 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)CNCc1c(Cl)cccc1)CC1CCCCC1
• Canonical SMILES: COc1cc2cc(CNCc3ccccc3Cl)c(=O)n(c2cc1OC)CC1CCCCC1
• InChI: InChI=1S/C26H31ClN2O3/c1-31-24-13-20-12-21(16-28-15-19-10-6-7-11-22(19)27)26(30)29(23(20)14-25(24)32-2)17-18-8-4-3-5-9-18/h6-7,10-14,18,28H,3-5,8-9,15-17H2,1-2H3
• InChIKey: KYEYHPYFBYHEBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8682053
• LogD (pH = 7.4): 4.5561624
• Log P: 5.029145
• 摩尔折射率: 129.0478 cm^3
• 极化性: 50.013573 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.99
• LOG S: -5.13
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6