3-(4-hydroxy-6-methoxy-2-methylquinolin-3-yl)propanoic acid

• ChemBase编号: 186745
• 分子式: C14H15NO4
• 平均质量: 261.2732
• 单一同位素质量: 261.10010797
• SMILES: c12c(c(c(nc1ccc(c2)OC)C)CCC(=O)O)O
• Canonical SMILES: Cc1nc2ccc(cc2c(c1CCC(=O)O)O)OC
• InChI: InChI=1S/C14H15NO4/c1-8-10(4-6-13(16)17)14(18)11-7-9(19-2)3-5-12(11)15-8/h3,5,7H,4,6H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: QDBCBEYRGZYEOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxy-6-methoxy-2-methylquinolin-3-yl)propanoic acid
• IUPAC传统名: 3-(4-hydroxy-6-methoxy-2-methylquinolin-3-yl)propanoic acid

登记号

• PubChem SID: 164242655
• PubChem CID: 793073

理论计算性质

• Acid pKa: 3.9044347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20775224
• LogD (pH = 7.4): -1.3658079
• Log P: 1.4756001
• 摩尔折射率: 68.9235 cm^3
• 极化性: 27.857689 Å^3
• 极化表面积: 79.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds