3-({[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}(methyl)amino)propane-1,2-diol

• ChemBase编号: 624636
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(CC(O)CO)C)c1cc(ccc1)C
• Canonical SMILES: OCC(CN(Cc1cc2c(OC)ccc(c2nc1c1cccc(c1)C)OC)C)O
• InChI: InChI=1S/C23H28N2O4/c1-15-6-5-7-16(10-15)22-17(12-25(2)13-18(27)14-26)11-19-20(28-3)8-9-21(29-4)23(19)24-22/h5-11,18,26-27H,12-14H2,1-4H3
• InChIKey: JTQKRYDLXDRNPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}(methyl)amino)propane-1,2-diol
• IUPAC传统名: 3-({[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}(methyl)amino)propane-1,2-diol
• 别名: 3-[{[5,8-dimethoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}(methyl)amino]-1,2-propanediol

理论计算性质

JChem

• Acid pKa: 13.997567
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.03956709
• LogD (pH = 7.4): 1.6669557
• Log P: 2.9830148
• 摩尔折射率: 113.5086 cm^3
• 极化性: 46.706097 Å^3
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.31
• LOG S: -3.91
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 8