3-(2-hydroxy-4,8-dimethylquinolin-3-yl)propanoic acid

• ChemBase编号: 119623
• 分子式: C14H15NO3
• 平均质量: 245.2738
• 单一同位素质量: 245.10519335
• SMILES: n1c(c(c(c2c1c(ccc2)C)C)CCC(=O)O)O
• Canonical SMILES: OC(=O)CCc1c(O)nc2c(c1C)cccc2C
• InChI: InChI=1S/C14H15NO3/c1-8-4-3-5-10-9(2)11(6-7-12(16)17)14(18)15-13(8)10/h3-5H,6-7H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: NPTBNCSEINFQCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,8-dimethylquinolin-3-yl)propanoic acid
• IUPAC传统名: 3-(2-hydroxy-4,8-dimethylquinolin-3-yl)propanoic acid
• 别名: 3-(2-hydroxy-4,8-dimethylquinolin-3-yl)propanoic acid

登记号

• PubChem SID: 162107699
• PubChem CID: 928049

理论计算性质

• Acid pKa: 4.370292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3521228
• LogD (pH = 7.4): 0.6052297
• Log P: 3.3682024
• 摩尔折射率: 68.2647 cm^3
• 极化性: 27.103777 Å^3
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds