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

• ChemBase编号: 720406
• 分子式: C23H21FN2OS
• 平均质量: 392.4890432
• 单一同位素质量: 392.13586252
• SMILES: n1c(c2cscc2)c(cc2c1cc(cc2)OC)CNCCc1cc(F)ccc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNCCc1cccc(c1)F)c1cscc1
• InChI: InChI=1S/C23H21FN2OS/c1-27-21-6-5-17-12-19(14-25-9-7-16-3-2-4-20(24)11-16)23(26-22(17)13-21)18-8-10-28-15-18/h2-6,8,10-13,15,25H,7,9,14H2,1H3
• InChIKey: LXZLOROTRYIFRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-fluorophenyl)ethyl]({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [2-(3-fluorophenyl)ethyl]({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• 别名: 2-(3-fluorophenyl)-N-{[7-methoxy-2-(3-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): 2.285039
• LogD (pH = 7.4): 3.034365
• Log P: 5.5009317
• 摩尔折射率: 111.1445 cm^3
• 极化性: 45.316402 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: 5.4
• LOG S: -5.39
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 6