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

• ChemBase编号: 194420
• 分子式: C13H13NO4
• 平均质量: 247.24662
• 单一同位素质量: 247.0844579
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(O)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C13H13NO4/c1-14-10-6-4-3-5-8(10)12(16)9(13(14)17)7-11(15)18-2/h3-6,16H,7H2,1-2H3
• InChIKey: ZBFXMWWVAYRPNC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250330
• PubChem CID: 54676581

理论计算性质

• Acid pKa: 6.997339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35984933
• LogD (pH = 7.4): -0.17239155
• Log P: 0.37343296
• 摩尔折射率: 65.68 cm^3
• 极化性: 24.926666 Å^3
• 极化表面积: 66.84 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