methyl 2,3-dimethyl-4-oxo-1,4-dihydroquinoline-6-carboxylate

• ChemBase编号: 119980
• 分子式: C13H13NO3
• 平均质量: 231.24722
• 单一同位素质量: 231.08954328
• SMILES: c1(c(=O)c2c([nH]c1C)ccc(c2)C(=O)OC)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)c(c([nH]2)C)C
• InChI: InChI=1S/C13H13NO3/c1-7-8(2)14-11-5-4-9(13(16)17-3)6-10(11)12(7)15/h4-6H,1-3H3,(H,14,15)
• InChIKey: PTNNCHJNEFYZKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,3-dimethyl-4-oxo-1,4-dihydroquinoline-6-carboxylate
• IUPAC传统名: methyl 2,3-dimethyl-4-oxo-1H-quinoline-6-carboxylate
• 别名: methyl 2,3-dimethyl-4-oxo-1,4-dihydroquinoline-6-carboxylate

登记号

• PubChem SID: 162108246
• PubChem CID: 45494215

理论计算性质

• Acid pKa: 11.723422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.55103
• LogD (pH = 7.4): 2.5510106
• Log P: 2.5510302
• 摩尔折射率: 67.2202 cm^3
• 极化性: 24.179941 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true