5-[(diethylamino)methyl]-2-phenylfuran-3-carboxylic acid

• ChemBase编号: 311924
• 分子式: C16H19NO3
• 平均质量: 273.32696
• 单一同位素质量: 273.13649347
• SMILES: c1(c(oc(c1)CN(CC)CC)c1ccccc1)C(=O)O
• Canonical SMILES: CCN(Cc1cc(c(o1)c1ccccc1)C(=O)O)CC
• InChI: InChI=1S/C16H19NO3/c1-3-17(4-2)11-13-10-14(16(18)19)15(20-13)12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3,(H,18,19)
• InChIKey: JHOVMQMLNCCFTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(diethylamino)methyl]-2-phenylfuran-3-carboxylic acid
• IUPAC传统名: 5-[(diethylamino)methyl]-2-phenylfuran-3-carboxylic acid
• 别名: 5-[(diethylamino)methyl]-2-phenyl-3-furoic acid

登记号

• CAS号: 632296-54-9
• MDL号: MFCD03198365

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17236878
• LogD (pH = 7.4): 0.17794336
• Log P: 0.18273422
• 摩尔折射率: 78.7587 cm^3
• 极化性: 31.21748 Å^3
• 极化表面积: 53.68 Å^2