2-({[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 348102
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)CN(CCO)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCN(Cc1cc2cc(OC)c(cc2nc1c1cccc(c1)Cl)OC)C
• InChI: InChI=1S/C21H23ClN2O3/c1-24(7-8-25)13-16-9-15-11-19(26-2)20(27-3)12-18(15)23-21(16)14-5-4-6-17(22)10-14/h4-6,9-12,25H,7-8,13H2,1-3H3
• InChIKey: BLJLUKMFHYUMEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[2-(3-chlorophenyl)-6,7-dimethoxy-3-quinolinyl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.5931835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48724908
• LogD (pH = 7.4): 2.0655408
• Log P: 3.703973
• 摩尔折射率: 107.3097 cm^3
• 极化性: 44.316116 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: 4.22
• LOG S: -4.62
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 7