2,5-dioxo-1-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

• ChemBase编号: 311013
• 分子式: C16H13NO4
• 平均质量: 283.27872
• 单一同位素质量: 283.0844579
• SMILES: c1(c(=O)n(c2c(c1)C(=O)CCC2)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc2C(=O)CCCc2n(c1=O)c1ccccc1
• InChI: InChI=1S/C16H13NO4/c18-14-8-4-7-13-11(14)9-12(16(20)21)15(19)17(13)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,20,21)
• InChIKey: FJSNSFADDNXWFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxo-1-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
• IUPAC传统名: 2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxylic acid
• 别名: 2,5-dioxo-1-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

登记号

• CAS号: 125885-51-0
• MDL号: MFCD00981288

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1267347
• LogD (pH = 7.4): -1.4646184
• Log P: 1.7672553
• 摩尔折射率: 76.911 cm^3
• 极化性: 28.611544 Å^3
• 极化表面积: 74.68 Å^2