[(2,3-dimethoxyphenyl)methyl]({[2-(2-methoxyphenyl)-6-methylquinolin-3-yl]methyl})amine

• ChemBase编号: 758585
• 分子式: C27H28N2O3
• 平均质量: 428.52282
• 单一同位素质量: 428.20999277
• SMILES: c1(nc2c(cc1CNCc1c(c(OC)ccc1)OC)cc(cc2)C)c1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1OC)CNCc1cc2cc(C)ccc2nc1c1ccccc1OC
• InChI: InChI=1S/C27H28N2O3/c1-18-12-13-23-20(14-18)15-21(26(29-23)22-9-5-6-10-24(22)30-2)17-28-16-19-8-7-11-25(31-3)27(19)32-4/h5-15,28H,16-17H2,1-4H3
• InChIKey: FSQQUVPTLOSBJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-dimethoxyphenyl)methyl]({[2-(2-methoxyphenyl)-6-methylquinolin-3-yl]methyl})amine
• IUPAC传统名: [(2,3-dimethoxyphenyl)methyl]({[2-(2-methoxyphenyl)-6-methylquinolin-3-yl]methyl})amine
• 别名: (2,3-dimethoxybenzyl){[2-(2-methoxyphenyl)-6-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): 2.6456673
• LogD (pH = 7.4): 4.3008265
• Log P: 5.4872055
• 摩尔折射率: 127.0349 cm^3
• 极化性: 52.129604 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: 3.96
• LOG S: -4.65
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 5