[2-(1H-1,3-benzodiazol-2-yl)ethyl]({[2-(2,5-dimethoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl})amine

• ChemBase编号: 489107
• 分子式: C28H28N4O2S
• 平均质量: 484.61252
• 单一同位素质量: 484.19329716
• SMILES: c1(nc2c(cc1CNCCc1nc3c([nH]1)cccc3)ccc(c2)SC)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc2cc(SC)ccc2cc1CNCCc1nc2c([nH]1)cccc2)OC
• InChI: InChI=1S/C28H28N4O2S/c1-33-20-9-11-26(34-2)22(15-20)28-19(14-18-8-10-21(35-3)16-25(18)32-28)17-29-13-12-27-30-23-6-4-5-7-24(23)31-27/h4-11,14-16,29H,12-13,17H2,1-3H3,(H,30,31)
• InChIKey: MVWIZHKATBMFOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-1,3-benzodiazol-2-yl)ethyl]({[2-(2,5-dimethoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [2-(1H-1,3-benzodiazol-2-yl)ethyl]({[2-(2,5-dimethoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl})amine
• 别名: 2-(1H-benzimidazol-2-yl)-N-{[2-(2,5-dimethoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 12.439179
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8251967
• LogD (pH = 7.4): 3.1472373
• Log P: 5.35611
• 摩尔折射率: 141.2263 cm^3
• 极化性: 58.844513 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.55
• LOG S: -5.75
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 6