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

• ChemBase编号: 194306
• 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)OCCC
• Canonical SMILES: CCCOC(=O)Cc1c(O)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C15H17NO4/c1-3-8-20-13(17)9-11-14(18)10-6-4-5-7-12(10)16(2)15(11)19/h4-7,18H,3,8-9H2,1-2H3
• InChIKey: CBKIPSBSCTYYOT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250216
• PubChem CID: 54682419

理论计算性质

• Acid pKa: 7.124165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2425797
• LogD (pH = 7.4): 0.79348654
• Log P: 1.2527633
• 摩尔折射率: 74.9526 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: 5
• 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