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

• ChemBase编号: 194639
• 分子式: C15H17NO4
• 平均质量: 275.29978
• 单一同位素质量: 275.11575803
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)CC(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)Cc1c(O)c2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C15H17NO4/c1-9(2)20-13(17)8-11-14(18)10-6-4-5-7-12(10)16(3)15(11)19/h4-7,9,18H,8H2,1-3H3
• InChIKey: UUMDTSHNNJDBLI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250549
• PubChem CID: 54682444

理论计算性质

• Acid pKa: 7.124163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1366323
• LogD (pH = 7.4): 0.687538
• Log P: 1.1468159
• 摩尔折射率: 74.8474 cm^3
• 极化性: 28.594877 Å^3
• 极化表面积: 66.84 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: Derivatives & analogs of Natural Compounds