6-methoxy-2,2,4-trimethyl-1,2-dihydroquinoline-8-carboxylic acid

• ChemBase编号: 122717
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: c12c(C(=O)O)cc(cc1C(=CC(N2)(C)C)C)OC
• Canonical SMILES: COc1cc(C(=O)O)c2c(c1)C(=CC(N2)(C)C)C
• InChI: InChI=1S/C14H17NO3/c1-8-7-14(2,3)15-12-10(8)5-9(18-4)6-11(12)13(16)17/h5-7,15H,1-4H3,(H,16,17)
• InChIKey: JCBZTSFQJBORQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2,2,4-trimethyl-1,2-dihydroquinoline-8-carboxylic acid
• IUPAC传统名: 6-methoxy-2,2,4-trimethyl-1H-quinoline-8-carboxylic acid
• 别名: 6-methoxy-2,2,4-trimethyl-1,2-dihydroquinoline-8-carboxylic acid

登记号

• PubChem SID: 162217070
• PubChem CID: 16641388

理论计算性质

• Acid pKa: 1.9843084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5794481
• LogD (pH = 7.4): -0.05027415
• Log P: 2.2159417
• 摩尔折射率: 72.1834 cm^3
• 极化性: 26.463623 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true