ethyl 4-acetyl-5-[(acetyloxy)methyl]-3-methyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 85868
• 分子式: C13H17NO5
• 平均质量: 267.27778
• 单一同位素质量: 267.11067265
• SMILES: [nH]1c(c(c(c1COC(=O)C)C(=O)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)C)COC(=O)C
• InChI: InChI=1S/C13H17NO5/c1-5-18-13(17)12-7(2)11(8(3)15)10(14-12)6-19-9(4)16/h14H,5-6H2,1-4H3
• InChIKey: RXELAUDTOWNGKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-acetyl-5-[(acetyloxy)methyl]-3-methyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 4-acetyl-5-[(acetyloxy)methyl]-3-methyl-1H-pyrrole-2-carboxylate
• 别名: ethyl 4-acetyl-5-[(acetyloxy)methyl]-3-methyl-1H-pyrrole-2-carboxylate

登记号

• CAS号: 143583-56-6
• MDL号: MFCD02090139
• PubChem SID: 162072984
• PubChem CID: 2738137

理论计算性质

• Acid pKa: 9.912276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9982469
• LogD (pH = 7.4): 0.9970922
• Log P: 0.99826163
• 摩尔折射率: 68.7571 cm^3
• 极化性: 26.181198 Å^3
• 极化表面积: 85.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true