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

• ChemBase编号: 706002
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: n1c(c2cscc2)c(cc2c1cc(cc2)OC)CNCCn1cncc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNCCn1cncc1)c1cscc1
• InChI: InChI=1S/C20H20N4OS/c1-25-18-3-2-15-10-17(12-21-5-7-24-8-6-22-14-24)20(23-19(15)11-18)16-4-9-26-13-16/h2-4,6,8-11,13-14,21H,5,7,12H2,1H3
• InChIKey: HFXAMIFPUGXWMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.89
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.09

JChem

• 摩尔折射率: 103.501 cm^3
• 极化性: 42.482906 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3325422
• LogD (pH = 7.4): 1.2765734
• Log P: 3.2520225