[1-(1H-1,3-benzodiazol-2-yl)ethyl]({[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine

• ChemBase编号: 645448
• 分子式: C23H19ClN4S
• 平均质量: 418.94176
• 单一同位素质量: 418.10189531
• SMILES: n1c([nH]c2c1cccc2)C(NCc1c(nc2c(c1)ccc(c2)Cl)c1cscc1)C
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CNC(c1nc2c([nH]1)cccc2)C)c1cscc1
• InChI: InChI=1S/C23H19ClN4S/c1-14(23-27-19-4-2-3-5-20(19)28-23)25-12-17-10-15-6-7-18(24)11-21(15)26-22(17)16-8-9-29-13-16/h2-11,13-14,25H,12H2,1H3,(H,27,28)
• InChIKey: USYZLMWWMJNNKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.412408
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4063501
• LogD (pH = 7.4): 5.130745
• Log P: 5.759474
• 摩尔折射率: 117.2461 cm^3
• 极化性: 49.466278 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.53
• LOG S: -5.87
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5