ethyl 2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxylate

• ChemBase编号: 191056
• 分子式: C13H13NO3
• 平均质量: 231.24722
• 单一同位素质量: 231.08954328
• SMILES: c12c(C(=O)OCC)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: CCOC(=O)c1cccc2c1[nH]c(C)cc2=O
• InChI: InChI=1S/C13H13NO3/c1-3-17-13(16)10-6-4-5-9-11(15)7-8(2)14-12(9)10/h4-7H,3H2,1-2H3,(H,14,15)
• InChIKey: DAHKJZNNKRXLAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxylate
• IUPAC传统名: ethyl 2-methyl-4-oxo-1H-quinoline-8-carboxylate

登记号

• PubChem SID: 164246966
• PubChem CID: 905569

理论计算性质

• Acid pKa: 10.5563135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.512284
• LogD (pH = 7.4): 2.5119998
• Log P: 2.5122876
• 摩尔折射率: 67.6117 cm^3
• 极化性: 24.181515 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds