methyl 3-{2-[3-ethoxy-3-oxo-2-(trifluoroacetyl)prop-1-en-1-yl]hydrazin-1-yl}-4-methylthiophene-2-carboxylate

• ChemBase编号: 95777
• 分子式: C14H15F3N2O5S
• 平均质量: 380.3395096
• 单一同位素质量: 380.06537725
• SMILES: s1c(c(c(c1)C)NN/C=C(\C(=O)C(F)(F)F)/C(=O)OCC)C(=O)OC
• Canonical SMILES: CCOC(=O)/C(=C/NNc1c(C)csc1C(=O)OC)/C(=O)C(F)(F)F
• InChI: InChI=1S/C14H15F3N2O5S/c1-4-24-12(21)8(11(20)14(15,16)17)5-18-19-9-7(2)6-25-10(9)13(22)23-3/h5-6,18-19H,4H2,1-3H3
• InChIKey: FBUHZQYXAOYNKF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09998114
• PubChem SID: 162082426
• PubChem CID: 2780375

理论计算性质

• Acid pKa: 18.073618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.368165
• LogD (pH = 7.4): 4.3841696
• Log P: 4.3843894
• 摩尔折射率: 95.2097 cm^3
• 极化性: 30.660645 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true