5-(hydroxymethyl)-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 308730
• 分子式: C8H11NO3
• 平均质量: 169.17784
• 单一同位素质量: 169.07389322
• SMILES: c1(C(=O)N(C)C)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C8H11NO3/c1-9(2)8(11)7-4-3-6(5-10)12-7/h3-4,10H,5H2,1-2H3
• InChIKey: STHHXHFVSLGYAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-(hydroxymethyl)-N,N-dimethylfuran-2-carboxamide
• 别名: 5-(hydroxymethyl)-N,N-dimethyl-2-furamide

登记号

• CAS号: 1211764-32-7
• MDL号: MFCD13188559

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5158638
• LogD (pH = 7.4): -0.515864
• Log P: -0.5158638
• 摩尔折射率: 44.0141 cm^3
• 极化性: 16.247122 Å^3
• 极化表面积: 53.68 Å^2