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

• ChemBase编号: 384122
• 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)CNCCc1cc(OC)ccc1)c1sccc1
• Canonical SMILES: COc1cccc(c1)CCNCc1cc2ccc(cc2nc1c1cccs1)SC
• InChI: InChI=1S/C24H24N2OS2/c1-27-20-6-3-5-17(13-20)10-11-25-16-19-14-18-8-9-21(28-2)15-22(18)26-24(19)23-7-4-12-29-23/h3-9,12-15,25H,10-11,16H2,1-2H3
• InChIKey: KGDIXLKMUODRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-methoxyphenyl)ethyl]({[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [2-(3-methoxyphenyl)ethyl]({[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• 别名: 2-(3-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): 2.7668672
• LogD (pH = 7.4): 3.5073552
• Log P: 5.9831533
• 摩尔折射率: 123.4711 cm^3
• 极化性: 50.6354 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