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

• ChemBase编号: 191976
• 分子式: C11H14N2O3
• 平均质量: 222.24046
• 单一同位素质量: 222.10044232
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NC
• Canonical SMILES: CNC(=O)c1c(=O)[nH]c2c(c1O)CCCC2
• InChI: InChI=1S/C11H14N2O3/c1-12-10(15)8-9(14)6-4-2-3-5-7(6)13-11(8)16/h2-5H2,1H3,(H,12,15)(H2,13,14,16)
• InChIKey: NZAHXKKNKGVMNY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247886
• PubChem CID: 54682393

理论计算性质

• Acid pKa: 7.81251
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.43148616
• LogD (pH = 7.4): -0.5713546
• Log P: -0.42937598
• 摩尔折射率: 60.1547 cm^3
• 极化性: 22.139294 Å^3
• 极化表面积: 78.43 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