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

• ChemBase编号: 753135
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: n1c(c(cc2c1cc(cc2)OC)CNCCc1nc2c([nH]1)cccc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNCCc1nc2c([nH]1)cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H28N4O3/c1-33-21-10-8-18-14-20(17-29-13-12-27-30-22-6-4-5-7-23(22)31-27)28(32-24(18)16-21)19-9-11-25(34-2)26(15-19)35-3/h4-11,14-16,29H,12-13,17H2,1-3H3,(H,30,31)
• InChIKey: NGWDTGDZFILKMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.439237
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0353568
• LogD (pH = 7.4): 2.3301806
• Log P: 4.570222
• 摩尔折射率: 134.9306 cm^3
• 极化性: 56.43794 Å^3
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.5
• LOG S: -5.0
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 6