3-[(4-acetylphenyl)carbamoyl]pyridine-2-carboxylic acid

• ChemBase编号: 74596
• 分子式: C15H12N2O4
• 平均质量: 284.26678
• 单一同位素质量: 284.07970687
• SMILES: N(c1ccc(cc1)C(=O)C)C(=O)c1cccnc1C(=O)O
• Canonical SMILES: CC(=O)c1ccc(cc1)NC(=O)c1cccnc1C(=O)O
• InChI: InChI=1S/C15H12N2O4/c1-9(18)10-4-6-11(7-5-10)17-14(19)12-3-2-8-16-13(12)15(20)21/h2-8H,1H3,(H,17,19)(H,20,21)
• InChIKey: VQZBMQVKGKMEKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-acetylphenyl)carbamoyl]pyridine-2-carboxylic acid
• IUPAC传统名: 3-[(4-acetylphenyl)carbamoyl]pyridine-2-carboxylic acid
• 别名: 3-[N-(4-Acetylphenyl)carbamoyl]pyridine-2-carboxylic acid

登记号

• MDL号: MFCD01859620
• PubChem SID: 162039515
• PubChem CID: 2737717

理论计算性质

• Acid pKa: 0.3925366
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.74319977
• LogD (pH = 7.4): -1.9731238
• Log P: 0.3595879
• 摩尔折射率: 76.7216 cm^3
• 极化性: 28.155937 Å^3
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true