[(3,4-dimethoxyphenyl)methyl]({[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl})amine

• ChemBase编号: 740008
• 分子式: C27H28N2O3
• 平均质量: 428.52282
• 单一同位素质量: 428.20999277
• SMILES: n1c(c(cc2c1cc(cc2)C)CNCc1cc(c(cc1)OC)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CNCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H28N2O3/c1-18-5-7-21-15-22(17-28-16-19-6-12-25(31-3)26(14-19)32-4)27(29-24(21)13-18)20-8-10-23(30-2)11-9-20/h5-15,28H,16-17H2,1-4H3
• InChIKey: ZMJBRLAUCZHXLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl]({[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl})amine
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl]({[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl})amine
• 别名: (3,4-dimethoxybenzyl){[2-(4-methoxyphenyl)-7-methyl-3-quinolinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4149463
• LogD (pH = 7.4): 3.829168
• Log P: 5.4872055
• 摩尔折射率: 127.0349 cm^3
• 极化性: 52.122276 Å^3
• 极化表面积: 52.61 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: 5
• 质子供体: 1
• Log P: 4.52
• LOG S: -4.5
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 5