methyl 3-{[3-ethoxy-3-oxo-2-(trifluoroacetyl)prop-1-en-1-yl]amino}-5-(4-fluorophenyl)thiophene-2-carboxylate

• ChemBase编号: 95705
• 分子式: C19H15F4NO5S
• 平均质量: 445.3847128
• 单一同位素质量: 445.06070647
• SMILES: s1c(c(cc1c1ccc(cc1)F)N/C=C(\C(=O)C(F)(F)F)/C(=O)OCC)C(=O)OC
• Canonical SMILES: CCOC(=O)/C(=C/Nc1cc(sc1C(=O)OC)c1ccc(cc1)F)/C(=O)C(F)(F)F
• InChI: InChI=1S/C19H15F4NO5S/c1-3-29-17(26)12(16(25)19(21,22)23)9-24-13-8-14(30-15(13)18(27)28-2)10-4-6-11(20)7-5-10/h4-9,24H,3H2,1-2H3
• InChIKey: FEENFRPMXMSJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[3-ethoxy-3-oxo-2-(trifluoroacetyl)prop-1-en-1-yl]amino}-5-(4-fluorophenyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-{[3-ethoxy-3-oxo-2-(trifluoroacetyl)prop-1-en-1-yl]amino}-5-(4-fluorophenyl)thiophene-2-carboxylate
• 别名: methyl 3-{[2-(ethoxycarbonyl)-4,4,4-trifluoro-3-oxobut-1-enyl]amino}-5-(4-fluorophenyl)thiophene-2-carboxylate

登记号

• MDL号: MFCD09998107
• PubChem SID: 162082354
• PubChem CID: 2780262

理论计算性质

• Acid pKa: 9.985593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.5150476
• LogD (pH = 7.4): 5.513991
• Log P: 5.515061
• 摩尔折射率: 101.4648 cm^3
• 极化性: 38.16748 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false