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

• ChemBase编号: 565740
• 分子式: C22H19FN2S2
• 平均质量: 394.5280632
• 单一同位素质量: 394.09736884
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNCc1ccc(F)cc1)c1sccc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNCc1ccc(cc1)F)c1cccs1
• InChI: InChI=1S/C22H19FN2S2/c1-26-19-9-6-16-11-17(14-24-13-15-4-7-18(23)8-5-15)22(25-20(16)12-19)21-3-2-10-27-21/h2-12,24H,13-14H2,1H3
• InChIKey: VWYPKKWUEFMLJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9276943
• LogD (pH = 7.4): 4.3496623
• Log P: 5.9948654
• 摩尔折射率: 112.4693 cm^3
• 极化性: 45.946854 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.95
• LOG S: -5.7
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 5