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

• ChemBase编号: 307682
• 分子式: C8H12N2O2
• 平均质量: 168.19308
• 单一同位素质量: 168.08987763
• SMILES: c1(C(=O)N(C)C)oc(cc1)CN
• Canonical SMILES: NCc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C8H12N2O2/c1-10(2)8(11)7-4-3-6(5-9)12-7/h3-4H,5,9H2,1-2H3
• InChIKey: HCGWXUAJPZOAGF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 893740-88-0
• MDL号: MFCD06803213

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.7510216
• LogD (pH = 7.4): -1.0870109
• Log P: -0.6227456
• 摩尔折射率: 45.6716 cm^3
• 极化性: 17.107573 Å^3
• 极化表面积: 59.47 Å^2