2-({[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 561599
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: n1c2c(cc(c1c1ccc(cc1)Cl)CN(CCO)C)c(ccc2OC)OC
• Canonical SMILES: OCCN(Cc1cc2c(OC)ccc(c2nc1c1ccc(cc1)Cl)OC)C
• InChI: InChI=1S/C21H23ClN2O3/c1-24(10-11-25)13-15-12-17-18(26-2)8-9-19(27-3)21(17)23-20(15)14-4-6-16(22)7-5-14/h4-9,12,25H,10-11,13H2,1-3H3
• InChIKey: ZXEBPJKOZQHLQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[2-(4-chlorophenyl)-5,8-dimethoxy-3-quinolinyl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5265522
• LogD (pH = 7.4): 2.1406255
• Log P: 3.703973
• 摩尔折射率: 107.3097 cm^3
• 极化性: 44.325016 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.58
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 7