1-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase编号: 38236
• 分子式: C12H11N3O5
• 平均质量: 277.23284
• 单一同位素质量: 277.06987047
• SMILES: c1(cn(c(=O)cc1)CC(=O)Nc1noc(c1)C)C(=O)O
• Canonical SMILES: O=C(Cn1cc(ccc1=O)C(=O)O)Nc1noc(c1)C
• InChI: InChI=1S/C12H11N3O5/c1-7-4-9(14-20-7)13-10(16)6-15-5-8(12(18)19)2-3-11(15)17/h2-5H,6H2,1H3,(H,18,19)(H,13,14,16)
• InChIKey: VRLYSMTVYYDVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}-6-oxopyridine-3-carboxylic acid
• 别名: 1-[(5-Methyl-isoxazol-3-ylcarbamoyl)-methyl]-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid

登记号

• MDL号: MFCD12028506
• PubChem SID: 161001543
• PubChem CID: 46737108

理论计算性质

• Acid pKa: 2.6051707
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0587044
• LogD (pH = 7.4): -3.7602024
• Log P: -0.2535587
• 摩尔折射率: 70.2083 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