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

• ChemBase编号: 791755
• 分子式: C26H26N2O2
• 平均质量: 398.49684
• 单一同位素质量: 398.19942808
• SMILES: n1c(c(cc2c1cc(cc2)C)CNCc1c(OC)cccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CNCc1ccccc1OC
• InChI: InChI=1S/C26H26N2O2/c1-18-8-9-20-15-22(17-27-16-21-6-4-5-7-25(21)30-3)26(28-24(20)14-18)19-10-12-23(29-2)13-11-19/h4-15,27H,16-17H2,1-3H3
• InChIKey: SFJYECLANNRDSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.721395
• LogD (pH = 7.4): 4.323078
• Log P: 5.644877
• 摩尔折射率: 120.5717 cm^3
• 极化性: 49.660374 Å^3

Provided by Chembridge

• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 4.79
• LOG S: -5.08