4-hydroxy-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 191930
• 分子式: C10H12N2O3
• 平均质量: 208.21388
• 单一同位素质量: 208.08479225
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)N
• Canonical SMILES: NC(=O)c1c(=O)[nH]c2c(c1O)CCCC2
• InChI: InChI=1S/C10H12N2O3/c11-9(14)7-8(13)5-3-1-2-4-6(5)12-10(7)15/h1-4H2,(H2,11,14)(H2,12,13,15)
• InChIKey: DOYOCNQSWRUGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: 4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

登记号

• PubChem SID: 164247840
• PubChem CID: 54682391

理论计算性质

• Acid pKa: 7.767076
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.65539366
• LogD (pH = 7.4): -0.80818504
• Log P: -0.65305203
• 摩尔折射率: 55.258 cm^3
• 极化性: 20.31149 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 1
• 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