4-(3-acetyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid

• ChemBase编号: 312123
• 分子式: C15H15NO3
• 平均质量: 257.2845
• 单一同位素质量: 257.10519335
• SMILES: c1(c(n(c(c1)C)c1ccc(C(=O)O)cc1)C)C(=O)C
• Canonical SMILES: OC(=O)c1ccc(cc1)n1c(C)cc(c1C)C(=O)C
• InChI: InChI=1S/C15H15NO3/c1-9-8-14(11(3)17)10(2)16(9)13-6-4-12(5-7-13)15(18)19/h4-8H,1-3H3,(H,18,19)
• InChIKey: KGJRYCFRNREEOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-acetyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
• IUPAC传统名: 4-(3-acetyl-2,5-dimethylpyrrol-1-yl)benzoic acid
• 别名: 4-(3-acetyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid

登记号

• CAS号: 870540-39-9
• MDL号: MFCD08691817

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6705124
• LogD (pH = 7.4): -0.10734724
• Log P: 2.5491176
• 摩尔折射率: 83.7688 cm^3
• 极化性: 27.897013 Å^3
• 极化表面积: 59.3 Å^2