[2-(1H-indol-3-yl)ethyl]({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine

• ChemBase编号: 830865
• 分子式: C25H23N3OS
• 平均质量: 413.53462
• 单一同位素质量: 413.15618337
• SMILES: n1c(c2cscc2)c(cc2c1cc(cc2)OC)CNCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNCCc1c[nH]c2c1cccc2)c1cscc1
• InChI: InChI=1S/C25H23N3OS/c1-29-21-7-6-17-12-20(25(28-24(17)13-21)19-9-11-30-16-19)14-26-10-8-18-15-27-23-5-3-2-4-22(18)23/h2-7,9,11-13,15-16,26-27H,8,10,14H2,1H3
• InChIKey: JZLBZTFWPHRTTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.167559
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2294385
• LogD (pH = 7.4): 2.7873585
• Log P: 5.456992
• 摩尔折射率: 122.0146 cm^3
• 极化性: 51.007828 Å^3
• 极化表面积: 49.94 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: 2
• Log P: 5.25
• LOG S: -5.46
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 6