3-butyl-4-hydroxy-2-methylquinoline-6-carboxylic acid

• ChemBase编号: 184472
• 分子式: C15H17NO3
• 平均质量: 259.30038
• 单一同位素质量: 259.12084341
• SMILES: c12c(c(c(nc1ccc(c2)C(=O)O)C)CCCC)O
• Canonical SMILES: Cc1nc2ccc(cc2c(c1CCCC)O)C(=O)O
• InChI: InChI=1S/C15H17NO3/c1-3-4-5-11-9(2)16-13-7-6-10(15(18)19)8-12(13)14(11)17/h6-8H,3-5H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: MNSCDVZGIQTKCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-hydroxy-2-methylquinoline-6-carboxylic acid
• IUPAC传统名: 3-butyl-4-hydroxy-2-methylquinoline-6-carboxylic acid

登记号

• PubChem SID: 164240382
• PubChem CID: 1779266

理论计算性质

• Acid pKa: 4.215889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0053139
• LogD (pH = 7.4): 0.3398689
• Log P: 3.0777578
• 摩尔折射率: 72.6521 cm^3
• 极化性: 28.919598 Å^3
• 极化表面积: 70.42 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: Rare Derivatives of Natural Compounds