4-[(diethylamino)methyl]-5-ethylfuran-2-carboxylic acid

• ChemBase编号: 312606
• 分子式: C12H19NO3
• 平均质量: 225.28416
• 单一同位素质量: 225.13649347
• SMILES: c1(cc(oc1CC)C(=O)O)CN(CC)CC
• Canonical SMILES: CCc1oc(cc1CN(CC)CC)C(=O)O
• InChI: InChI=1S/C12H19NO3/c1-4-10-9(8-13(5-2)6-3)7-11(16-10)12(14)15/h7H,4-6,8H2,1-3H3,(H,14,15)
• InChIKey: MMXNBMVJYDEHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethylfuran-2-carboxylic acid
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethylfuran-2-carboxylic acid
• 别名: 4-[(diethylamino)methyl]-5-ethyl-2-furoic acid

登记号

• CAS号: 844882-34-4
• MDL号: MFCD05238557

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6629971
• LogD (pH = 7.4): -0.6760763
• Log P: -0.66294354
• 摩尔折射率: 63.4187 cm^3
• 极化性: 23.877457 Å^3
• 极化表面积: 53.68 Å^2