methyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate

• ChemBase编号: 311547
• 分子式: C15H15NO3
• 平均质量: 257.2845
• 单一同位素质量: 257.10519335
• SMILES: n1(c(cc(c1C)C=O)C)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)n1c(C)cc(c1C)C=O
• InChI: InChI=1S/C15H15NO3/c1-10-7-13(9-17)11(2)16(10)14-6-4-5-12(8-14)15(18)19-3/h4-9H,1-3H3
• InChIKey: KWYZOIKSORDZTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
• IUPAC传统名: methyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
• 别名: methyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate

登记号

• CAS号: 428473-45-4
• MDL号: MFCD02604825

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0498664
• LogD (pH = 7.4): 3.0498664
• Log P: 3.0498664
• 摩尔折射率: 84.7191 cm^3
• 极化性: 28.151417 Å^3
• 极化表面积: 48.3 Å^2