methyl 2-({[2-carbamoyl-5-(4-methoxyphenyl)thiophen-3-yl]amino}methylidene)-4,4,4-trifluoro-3-oxobutanoate

• ChemBase编号: 95706
• 分子式: C18H15F3N2O5S
• 平均质量: 428.3823096
• 单一同位素质量: 428.06537725
• SMILES: s1c(c(cc1c1ccc(cc1)OC)N/C=C(/C(=O)C(F)(F)F)\C(=O)OC)C(=O)N
• Canonical SMILES: COc1ccc(cc1)c1sc(c(c1)N/C=C(/C(=O)C(F)(F)F)\C(=O)OC)C(=O)N
• InChI: InChI=1S/C18H15F3N2O5S/c1-27-10-5-3-9(4-6-10)13-7-12(14(29-13)16(22)25)23-8-11(17(26)28-2)15(24)18(19,20)21/h3-8,23H,1-2H3,(H2,22,25)
• InChIKey: BALGFECLSVIDMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[2-carbamoyl-5-(4-methoxyphenyl)thiophen-3-yl]amino}methylidene)-4,4,4-trifluoro-3-oxobutanoate
• IUPAC传统名: methyl 2-({[2-carbamoyl-5-(4-methoxyphenyl)thiophen-3-yl]amino}methylidene)-4,4,4-trifluoro-3-oxobutanoate
• 别名: methyl 3-{[2-(aminocarbonyl)-5-(4-methoxyphenyl)-3-thienyl]amino}-2-(2,2,2-trifluoroacetyl)acrylate

登记号

• MDL号: MFCD09998108
• PubChem SID: 162082355
• PubChem CID: 5939093

理论计算性质

• Acid pKa: 10.110831
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.705033
• LogD (pH = 7.4): 3.704241
• Log P: 3.7050433
• 摩尔折射率: 100.0161 cm^3
• 极化性: 37.509304 Å^3
• 极化表面积: 107.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true