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

• ChemBase编号: 422216
• 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)CNCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNCc1cc2ccc(cc2nc1c1ccsc1)F
• InChI: InChI=1S/C23H21FN2OS/c1-27-21-4-2-3-16(11-21)7-9-25-14-19-12-17-5-6-20(24)13-22(17)26-23(19)18-8-10-28-15-18/h2-6,8,10-13,15,25H,7,9,14H2,1H3
• InChIKey: JVARDMSYQDTRKJ-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-(3-methoxyphenyl)ethyl]amine
• IUPAC传统名: {[7-fluoro-2-(thiophen-3-yl)quinolin-3-yl]methyl}[2-(3-methoxyphenyl)ethyl]amine
• 别名: N-{[7-fluoro-2-(3-thienyl)-3-quinolinyl]methyl}-2-(3-methoxyphenyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2832372
• LogD (pH = 7.4): 3.0048203
• Log P: 5.5009317
• 摩尔折射率: 111.1445 cm^3
• 极化性: 45.31835 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: -5.38
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 6