[1-(1H-1,3-benzodiazol-2-yl)ethyl]({[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl})amine

• ChemBase编号: 507054
• 分子式: C27H26N4O
• 平均质量: 422.52154
• 单一同位素质量: 422.21066147
• SMILES: n1c([nH]c2c1cccc2)C(NCc1c(nc2c(c1)ccc(c2)C)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CNC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C27H26N4O/c1-17-8-9-20-15-21(16-28-18(2)27-30-23-6-4-5-7-24(23)31-27)26(29-25(20)14-17)19-10-12-22(32-3)13-11-19/h4-15,18,28H,16H2,1-3H3,(H,30,31)
• InChIKey: CDCMQHLUBOSQIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-1,3-benzodiazol-2-yl)ethyl]({[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl})amine
• IUPAC传统名: [1-(1H-1,3-benzodiazol-2-yl)ethyl]({[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl})amine
• 别名: 1-(1H-benzimidazol-2-yl)-N-{[2-(4-methoxyphenyl)-7-methyl-3-quinolinyl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 11.41242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.346089
• LogD (pH = 7.4): 5.074449
• Log P: 5.730737
• 摩尔折射率: 126.8399 cm^3
• 极化性: 53.368862 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 4.6
• LOG S: -5.17
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5