methyl 5-[3-(4-cyanophenyl)-3-oxoprop-1-en-1-yl]-1-(4-fluorophenyl)-1H-pyrrole-2-carboxylate

• ChemBase编号: 96510
• 分子式: C22H15FN2O3
• 平均质量: 374.3645032
• 单一同位素质量: 374.10667057
• SMILES: n1(c2ccc(cc2)F)c(ccc1/C=C/C(=O)c1ccc(cc1)C#N)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(n1c1ccc(cc1)F)/C=C/C(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C22H15FN2O3/c1-28-22(27)20-12-10-19(25(20)18-8-6-17(23)7-9-18)11-13-21(26)16-4-2-15(14-24)3-5-16/h2-13H,1H3
• InChIKey: YAPVGZKDSXSISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(4-cyanophenyl)-3-oxoprop-1-en-1-yl]-1-(4-fluorophenyl)-1H-pyrrole-2-carboxylate
• IUPAC传统名: methyl 5-[3-(4-cyanophenyl)-3-oxoprop-1-en-1-yl]-1-(4-fluorophenyl)pyrrole-2-carboxylate
• 别名: methyl 5-[3-(4-cyanophenyl)-3-oxo-1-propenyl]-1-(4-fluorophenyl)-1H-2-pyrrolecarboxylate

登记号

• MDL号: MFCD01313802
• PubChem SID: 162083159
• PubChem CID: 5709494

理论计算性质

• Acid pKa: 16.601034
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0698
• LogD (pH = 7.4): 4.0698
• Log P: 4.0698
• 摩尔折射率: 114.3477 cm^3
• 极化性: 39.216267 Å^3
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true