[(2-methoxyphenyl)methyl]({[8-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl})amine

• ChemBase编号: 675846
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(nc2c(cc1CNCc1c(OC)cccc1)cccc2C)N1CCCC1
• Canonical SMILES: COc1ccccc1CNCc1cc2cccc(c2nc1N1CCCC1)C
• InChI: InChI=1S/C23H27N3O/c1-17-8-7-10-18-14-20(23(25-22(17)18)26-12-5-6-13-26)16-24-15-19-9-3-4-11-21(19)27-2/h3-4,7-11,14,24H,5-6,12-13,15-16H2,1-2H3
• InChIKey: UDPCRCIJYRMTBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxyphenyl)methyl]({[8-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [(2-methoxyphenyl)methyl]({[8-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl})amine
• 别名: (2-methoxybenzyl){[8-methyl-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4200606
• LogD (pH = 7.4): 4.1656747
• Log P: 4.8777714
• 摩尔折射率: 111.6274 cm^3
• 极化性: 43.874805 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.72
• LOG S: -5.05
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5