2-(4-hydroxy-2-oxo-1-propyl-1,2-dihydroquinolin-3-yl)acetic acid

• ChemBase编号: 184132
• 分子式: C14H15NO4
• 平均质量: 261.2732
• 单一同位素质量: 261.10010797
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)CCC)CC(=O)O
• Canonical SMILES: CCCn1c(=O)c(CC(=O)O)c(c2c1cccc2)O
• InChI: InChI=1S/C14H15NO4/c1-2-7-15-11-6-4-3-5-9(11)13(18)10(14(15)19)8-12(16)17/h3-6,18H,2,7-8H2,1H3,(H,16,17)
• InChIKey: ZBXZXVLEXGDWHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxy-2-oxo-1-propyl-1,2-dihydroquinolin-3-yl)acetic acid
• IUPAC传统名: (4-hydroxy-2-oxo-1-propylquinolin-3-yl)acetic acid

登记号

• PubChem SID: 164240042
• PubChem CID: 54683819

理论计算性质

• Acid pKa: 4.053868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35860014
• LogD (pH = 7.4): -2.4101694
• Log P: 1.1068692
• 摩尔折射率: 70.1835 cm^3
• 极化性: 26.513853 Å^3
• 极化表面积: 77.84 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