ethyl 2,4-dioxo-4-(thiophen-2-yl)-3-{2-[2-(trifluoromethyl)phenyl]hydrazin-1-ylidene}butanoate

• ChemBase编号: 96682
• 分子式: C17H13F3N2O4S
• 平均质量: 398.3563296
• 单一同位素质量: 398.05481257
• SMILES: N(=C(\C(=O)C(=O)OCC)/C(=O)c1cccs1)/Nc1ccccc1C(F)(F)F
• Canonical SMILES: CCOC(=O)C(=O)/C(=N/Nc1ccccc1C(F)(F)F)/C(=O)c1cccs1
• InChI: InChI=1S/C17H13F3N2O4S/c1-2-26-16(25)15(24)13(14(23)12-8-5-9-27-12)22-21-11-7-4-3-6-10(11)17(18,19)20/h3-9,21H,2H2,1H3
• InChIKey: MWQXPTFNZGVZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,4-dioxo-4-(thiophen-2-yl)-3-{2-[2-(trifluoromethyl)phenyl]hydrazin-1-ylidene}butanoate
• IUPAC传统名: ethyl 2,4-dioxo-4-(thiophen-2-yl)-3-{2-[2-(trifluoromethyl)phenyl]hydrazin-1-ylidene}butanoate
• 别名: ethyl 2,4-dioxo-4-(2-thienyl)-3-{2-[2-(trifluoromethyl)phenyl]hydrazono}butanoate

登记号

• MDL号: MFCD00203391
• PubChem SID: 162083331
• PubChem CID: 5911946

理论计算性质

• Acid pKa: 8.065448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.7093983
• LogD (pH = 7.4): 5.6273036
• Log P: 5.7105565
• 摩尔折射率: 93.0667 cm^3
• 极化性: 33.73705 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false