{[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}[1-(thiophen-2-yl)ethyl]amine

• ChemBase编号: 519830
• 分子式: C23H21FN2OS
• 平均质量: 392.4890432
• 单一同位素质量: 392.13586252
• SMILES: n1c(c(cc2c1cc(cc2)F)CNC(c1sccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(F)ccc2cc1CNC(c1cccs1)C
• InChI: InChI=1S/C23H21FN2OS/c1-15(22-7-4-10-28-22)25-14-18-11-16-8-9-19(24)13-21(16)26-23(18)17-5-3-6-20(12-17)27-2/h3-13,15,25H,14H2,1-2H3
• InChIKey: WPCLSMZSJAPWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}[1-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: {[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}[1-(thiophen-2-yl)ethyl]amine
• 别名: N-{[7-fluoro-2-(3-methoxyphenyl)-3-quinolinyl]methyl}-1-(2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7397213
• LogD (pH = 7.4): 4.235516
• Log P: 5.7612853
• 摩尔折射率: 110.5924 cm^3
• 极化性: 45.387974 Å^3
• 极化表面积: 34.15 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: 3
• 质子供体: 1
• Log P: 4.52
• LOG S: -4.94
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5