2-ethyl 4-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

• ChemBase编号: 240954
• 分子式: C13H19NO5
• 平均质量: 269.29366
• 单一同位素质量: 269.12632271
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)[nH]c(c1C)C(=O)OCC
• InChI: InChI=1S/C13H19NO5/c1-5-18-13(16)11-8(2)10(9(3)14-11)12(15)19-7-6-17-4/h14H,5-7H2,1-4H3
• InChIKey: KDQWRUXDLLGCKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl 4-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
• IUPAC传统名: 2-ethyl 4-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
• 别名: 2-ethyl 4-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

登记号

• MDL号: MFCD06363483
• PubChem SID: 164296864
• PubChem CID: 2554554

理论计算性质

• Acid pKa: 10.05781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0028896
• LogD (pH = 7.4): 2.0020633
• Log P: 2.0029001
• 摩尔折射率: 70.7279 cm^3
• 极化性: 26.71457 Å^3
• 极化表面积: 77.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.501

产品相关信息

• 纯度: 95%