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

• ChemBase编号: 191584
• 分子式: C11H13NO4
• 平均质量: 223.22522
• 单一同位素质量: 223.0844579
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)OC
• Canonical SMILES: COC(=O)c1c(=O)[nH]c2c(c1O)CCCC2
• InChI: InChI=1S/C11H13NO4/c1-16-11(15)8-9(13)6-4-2-3-5-7(6)12-10(8)14/h2-5H2,1H3,(H2,12,13,14)
• InChIKey: LYRIJLARNMSQIM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247494
• PubChem CID: 54677766

理论计算性质

• Acid pKa: 7.102377
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.52240515
• LogD (pH = 7.4): 0.05847862
• Log P: 0.53311795
• 摩尔折射率: 58.2049 cm^3
• 极化性: 21.718554 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 2
• 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