2-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 183797
• 分子式: C13H14N2O4
• 平均质量: 262.26126
• 单一同位素质量: 262.09535694
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)CC(=O)NCCO
• Canonical SMILES: OCCNC(=O)Cc1c(=O)[nH]c2c(c1O)cccc2
• InChI: InChI=1S/C13H14N2O4/c16-6-5-14-11(17)7-9-12(18)8-3-1-2-4-10(8)15-13(9)19/h1-4,16H,5-7H2,(H,14,17)(H2,15,18,19)
• InChIKey: GUYPZTIVSAVCAI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239707
• PubChem CID: 54690359

理论计算性质

• Acid pKa: 7.0883937
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.92094177
• LogD (pH = 7.4): -1.3927807
• Log P: -0.9098957
• 摩尔折射率: 70.8062 cm^3
• 极化性: 26.012121 Å^3
• 极化表面积: 98.66 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