[2-(4-methoxyphenyl)ethyl]({[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine

• ChemBase编号: 344045
• 分子式: C24H24N2OS2
• 平均质量: 420.59016
• 单一同位素质量: 420.1330054
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNCCc1ccc(cc1)OC)c1sccc1
• Canonical SMILES: COc1ccc(cc1)CCNCc1cc2ccc(cc2nc1c1cccs1)SC
• InChI: InChI=1S/C24H24N2OS2/c1-27-20-8-5-17(6-9-20)11-12-25-16-19-14-18-7-10-21(28-2)15-22(18)26-24(19)23-4-3-13-29-23/h3-10,13-15,25H,11-12,16H2,1-2H3
• InChIKey: MBLIGVYJMPIXBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl]({[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl]({[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• 别名: 2-(4-methoxyphenyl)-N-{[7-(methylthio)-2-(2-thienyl)-3-quinolinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7650125
• LogD (pH = 7.4): 3.4799252
• Log P: 5.9831533
• 摩尔折射率: 123.4711 cm^3
• 极化性: 50.634727 Å^3
• 极化表面积: 34.15 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: 3
• 质子供体: 1
• Log P: 5.66
• LOG S: -5.77
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 6