3-(3-oxo-4-phenyl-3,4-dihydroquinoxalin-2-yl)propanoic acid

• ChemBase编号: 124223
• 分子式: C17H14N2O3
• 平均质量: 294.30466
• 单一同位素质量: 294.10044232
• SMILES: n1(c(=O)c(nc2c1cccc2)CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCc1nc2ccccc2n(c1=O)c1ccccc1
• InChI: InChI=1S/C17H14N2O3/c20-16(21)11-10-14-17(22)19(12-6-2-1-3-7-12)15-9-5-4-8-13(15)18-14/h1-9H,10-11H2,(H,20,21)
• InChIKey: UVNXMKDRYFFUOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-oxo-4-phenyl-3,4-dihydroquinoxalin-2-yl)propanoic acid
• IUPAC传统名: 3-(3-oxo-4-phenylquinoxalin-2-yl)propanoic acid
• 别名: 3-(3-oxo-4-phenyl-3,4-dihydroquinoxalin-2-yl)propanoic acid

登记号

• PubChem SID: 162218576
• PubChem CID: 19623156

理论计算性质

• Acid pKa: 3.8622549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9327754
• LogD (pH = 7.4): -0.6573271
• Log P: 2.5758426
• 摩尔折射率: 82.7414 cm^3
• 极化性: 30.803362 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true