methyl 2-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)acetate

• ChemBase编号: 182529
• 分子式: C12H11NO4
• 平均质量: 233.22004
• 单一同位素质量: 233.06880784
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)[nH]c2c(c1O)cccc2
• InChI: InChI=1S/C12H11NO4/c1-17-10(14)6-8-11(15)7-4-2-3-5-9(7)13-12(8)16/h2-5H,6H2,1H3,(H2,13,15,16)
• InChIKey: WKLBKDODKZAROM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)acetate
• IUPAC传统名: methyl 2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetate

登记号

• PubChem SID: 164238439
• PubChem CID: 54684134

理论计算性质

• Acid pKa: 6.9786873
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49519786
• LogD (pH = 7.4): -0.049830325
• Log P: 0.50936687
• 摩尔折射率: 62.5641 cm^3
• 极化性: 23.095774 Å^3
• 极化表面积: 75.63 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