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

• ChemBase编号: 333938
• 分子式: C27H34N2O3
• 平均质量: 434.57046
• 单一同位素质量: 434.25694296
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCc1ccc(cc1)C)CC1CCCCC1
• Canonical SMILES: COc1cc2cc(CNCc3ccc(cc3)C)c(=O)n(c2cc1OC)CC1CCCCC1
• InChI: InChI=1S/C27H34N2O3/c1-19-9-11-20(12-10-19)16-28-17-23-13-22-14-25(31-2)26(32-3)15-24(22)29(27(23)30)18-21-7-5-4-6-8-21/h9-15,21,28H,4-8,16-18H2,1-3H3
• InChIKey: PWWGVYPWHLUTKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1811216
• LogD (pH = 7.4): 3.8733118
• Log P: 4.9385214
• 摩尔折射率: 129.2842 cm^3
• 极化性: 49.92524 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.77
• LOG S: -5.2
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6