1-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase编号: 38239
• 分子式: C12H11N3O5
• 平均质量: 277.23284
• 单一同位素质量: 277.06987047
• SMILES: c1(c(=O)n(CC(=O)Nc2noc(c2)C)ccc1)C(=O)O
• Canonical SMILES: O=C(Cn1cccc(c1=O)C(=O)O)Nc1noc(c1)C
• InChI: InChI=1S/C12H11N3O5/c1-7-5-9(14-20-7)13-10(16)6-15-4-2-3-8(11(15)17)12(18)19/h2-5H,6H2,1H3,(H,18,19)(H,13,14,16)
• InChIKey: BACQPVRATZRWHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}-2-oxopyridine-3-carboxylic acid
• 别名: 1-[(5-Methyl-isoxazol-3-ylcarbamoyl)-methyl]-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid

登记号

• MDL号: MFCD12028509
• PubChem SID: 161001546
• PubChem CID: 46737111

理论计算性质

• Acid pKa: 3.0230472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.543048
• LogD (pH = 7.4): -3.5732844
• Log P: -0.101369485
• 摩尔折射率: 70.2834 cm^3
• 极化性: 24.742907 Å^3
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false