5-methyl-4-(4-methylphenoxymethyl)furan-2-carboxylic acid

• ChemBase编号: 310787
• 分子式: C14H14O4
• 平均质量: 246.25856
• 单一同位素质量: 246.08920893
• SMILES: c1(oc(c(c1)COc1ccc(cc1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)OCc1cc(oc1C)C(=O)O
• InChI: InChI=1S/C14H14O4/c1-9-3-5-12(6-4-9)17-8-11-7-13(14(15)16)18-10(11)2/h3-7H,8H2,1-2H3,(H,15,16)
• InChIKey: AWXJBCZMGZDXCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(4-methylphenoxymethyl)furan-2-carboxylic acid
• IUPAC传统名: 5-methyl-4-(4-methylphenoxymethyl)furan-2-carboxylic acid
• 别名: 5-methyl-4-[(4-methylphenoxy)methyl]-2-furoic acid

登记号

• CAS号: 331670-05-4
• MDL号: MFCD00442873

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6509347
• LogD (pH = 7.4): -0.48225042
• Log P: 2.97086
• 摩尔折射率: 66.9718 cm^3
• 极化性: 25.186247 Å^3
• 极化表面积: 59.67 Å^2