{[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl}({[4-(trifluoromethyl)phenyl]methyl})amine

• ChemBase编号: 416142
• 分子式: C23H19F3N2OS
• 平均质量: 428.4699696
• 单一同位素质量: 428.1170189
• SMILES: n1c(c2cscc2)c(cc2c1cc(cc2)OC)CNCc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNCc1ccc(cc1)C(F)(F)F)c1ccsc1
• InChI: InChI=1S/C23H19F3N2OS/c1-29-20-7-4-16-10-18(22(28-21(16)11-20)17-8-9-30-14-17)13-27-12-15-2-5-19(6-3-15)23(24,25)26/h2-11,14,27H,12-13H2,1H3
• InChIKey: MIZHUZUKUULFCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl}({[4-(trifluoromethyl)phenyl]methyl})amine
• IUPAC传统名: {[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl}({[4-(trifluoromethyl)phenyl]methyl})amine
• 别名: 1-[7-methoxy-2-(3-thienyl)-3-quinolinyl]-N-[4-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8484194
• LogD (pH = 7.4): 4.2038717
• Log P: 5.9474173
• 摩尔折射率: 112.1468 cm^3
• 极化性: 44.745632 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.2
• LOG S: -5.94
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5