ethyl 4-hydroxy-2-methyl-3-(prop-2-en-1-yl)quinoline-6-carboxylate

• ChemBase编号: 181965
• 分子式: C16H17NO3
• 平均质量: 271.31108
• 单一同位素质量: 271.12084341
• SMILES: c12c(c(c(nc1ccc(c2)C(=O)OCC)C)CC=C)O
• Canonical SMILES: C=CCc1c(C)nc2c(c1O)cc(cc2)C(=O)OCC
• InChI: InChI=1S/C16H17NO3/c1-4-6-12-10(3)17-14-8-7-11(16(19)20-5-2)9-13(14)15(12)18/h4,7-9H,1,5-6H2,2-3H3,(H,17,18)
• InChIKey: QVPKAUUPPPMXIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-2-methyl-3-(prop-2-en-1-yl)quinoline-6-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-2-methyl-3-(prop-2-en-1-yl)quinoline-6-carboxylate

登记号

• PubChem SID: 164237875
• PubChem CID: 826030

理论计算性质

• Acid pKa: 9.4558735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.416807
• LogD (pH = 7.4): 3.4138212
• Log P: 3.417561
• 摩尔折射率: 77.6129 cm^3
• 极化性: 30.85886 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers 4:1
• 分类: Rare Derivatives of Natural Compounds