2,4-diethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate

• ChemBase编号: 92988
• 分子式: C16H23NO6
• 平均质量: 325.35692
• 单一同位素质量: 325.15253746
• SMILES: [nH]1c(c(CCC(=O)OCC)c(c1C)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c([nH]c(c1C(=O)OCC)C)C(=O)OCC
• InChI: InChI=1S/C16H23NO6/c1-5-21-12(18)9-8-11-13(15(19)22-6-2)10(4)17-14(11)16(20)23-7-3/h17H,5-9H2,1-4H3
• InChIKey: XIWFOZJXBPBGKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-diethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
• IUPAC传统名: 2,4-diethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
• 别名: Diethyl 3-[2-(ethoxycarbonyl)ethyl]-5-methylpyrrole-2,4-dicarboxylate 98%

登记号

• MDL号: MFCD03093038
• PubChem SID: 162079686
• PubChem CID: 40430161

理论计算性质

• Acid pKa: 8.4932375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4778943
• LogD (pH = 7.4): 2.4488566
• Log P: 2.4782813
• 摩尔折射率: 84.8181 cm^3
• 极化性: 32.397964 Å^3
• 极化表面积: 94.69 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant