5-(hydroxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 798763
• 分子式: C6H8N2O3
• 平均质量: 156.13932
• 单一同位素质量: 156.05349213
• SMILES: o1nc(cc1CO)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc(on1)CO
• InChI: InChI=1S/C6H8N2O3/c1-7-6(10)5-2-4(3-9)11-8-5/h2,9H,3H2,1H3,(H,7,10)
• InChIKey: NUNULGLALWOMKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(hydroxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-(hydroxymethyl)-n-methyl-1,2-oxazole-3-carboxamide; 5-(hydroxymethyl)-n-methylisoxazole-3-carboxamide

登记号

• CAS号: 210641-15-9

理论计算性质

• Acid pKa: 12.033991
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0493909
• LogD (pH = 7.4): -1.0493997
• Log P: -1.0493908
• 摩尔折射率: 37.7965 cm^3
• 极化性: 13.628326 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%