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

• ChemBase编号: 720199
• 分子式: C22H25ClN2O4
• 平均质量: 416.8979
• 单一同位素质量: 416.15028497
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)CN(CC(O)CO)C)c1cc(Cl)ccc1
• Canonical SMILES: OCC(CN(Cc1cc2cc(OC)c(cc2nc1c1cccc(c1)Cl)OC)C)O
• InChI: InChI=1S/C22H25ClN2O4/c1-25(12-18(27)13-26)11-16-7-15-9-20(28-2)21(29-3)10-19(15)24-22(16)14-5-4-6-17(23)8-14/h4-10,18,26-27H,11-13H2,1-3H3
• InChIKey: HEDWCHSKLFNNDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997575
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0038444889
• LogD (pH = 7.4): 1.6886268
• Log P: 3.0736382
• 摩尔折射率: 113.2722 cm^3
• 极化性: 46.759674 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: 3.46
• LOG S: -4.19
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 8