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

• ChemBase编号: 524121
• 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)F)CNCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNCc1cc2ccc(cc2nc1c1cscc1)F
• InChI: InChI=1S/C23H21FN2OS/c1-27-22-5-3-2-4-16(22)8-10-25-14-19-12-17-6-7-20(24)13-21(17)26-23(19)18-9-11-28-15-18/h2-7,9,11-13,15,25H,8,10,14H2,1H3
• InChIKey: JLHAEMOXSVBUDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.289597
• LogD (pH = 7.4): 3.0915985
• Log P: 5.5009317
• 摩尔折射率: 111.1445 cm^3
• 极化性: 45.31926 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: 5.09
• LOG S: -5.41
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 6