ethyl 3-ethyl-4-hydroxy-2-methylquinoline-6-carboxylate

• ChemBase编号: 181817
• 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)OCC)C)CC)O
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)c(O)c(c(n2)C)CC
• InChI: InChI=1S/C15H17NO3/c1-4-11-9(3)16-13-7-6-10(15(18)19-5-2)8-12(13)14(11)17/h6-8H,4-5H2,1-3H3,(H,16,17)
• InChIKey: KMSRPSUZQCZUIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-ethyl-4-hydroxy-2-methylquinoline-6-carboxylate
• IUPAC传统名: ethyl 3-ethyl-4-hydroxy-2-methylquinoline-6-carboxylate

登记号

• PubChem SID: 164237727
• PubChem CID: 927791

理论计算性质

• Acid pKa: 10.420144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2751307
• LogD (pH = 7.4): 3.2765484
• Log P: 3.2769804
• 摩尔折射率: 72.9678 cm^3
• 极化性: 29.176443 Å^3
• 极化表面积: 59.42 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