ethyl 5-(2-chloro-2-oxoacetyl)-4-(2,5-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 116669
• 分子式: C18H18ClNO6
• 平均质量: 379.79162
• 单一同位素质量: 379.08226498
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)c1c(ccc(c1)OC)OC)C(=O)C(=O)Cl
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1c1cc(OC)ccc1OC)C(=O)C(=O)Cl
• InChI: InChI=1S/C18H18ClNO6/c1-5-26-18(23)13-9(2)20-15(16(21)17(19)22)14(13)11-8-10(24-3)6-7-12(11)25-4/h6-8,20H,5H2,1-4H3
• InChIKey: OGMSQBVWWMIIOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2-chloro-2-oxoacetyl)-4-(2,5-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 5-(2-chloro-2-oxoacetyl)-4-(2,5-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
• 别名: Ethyl 5-[chloro(oxo)acetyl]-4-(2,5-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate

登记号

• MDL号: MFCD16653084
• PubChem SID: 162101727
• PubChem CID: 33678863

理论计算性质

• Acid pKa: 8.85885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9152646
• LogD (pH = 7.4): 2.9024355
• Log P: 2.9154315
• 摩尔折射率: 96.7367 cm^3
• 极化性: 37.788406 Å^3
• 极化表面积: 94.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 3.376

产品相关信息

• 纯度: 95+%