methyl 3-(2-ethoxy-2-oxoacetohydrazido)-4-methylthiophene-2-carboxylate

• ChemBase编号: 81672
• 分子式: C11H14N2O5S
• 平均质量: 286.30426
• 单一同位素质量: 286.06234256
• SMILES: s1c(c(c(c1)C)NNC(=O)C(=O)OCC)C(=O)OC
• Canonical SMILES: CCOC(=O)C(=O)NNc1c(C)csc1C(=O)OC
• InChI: InChI=1S/C11H14N2O5S/c1-4-18-11(16)9(14)13-12-7-6(2)5-19-8(7)10(15)17-3/h5,12H,4H2,1-3H3,(H,13,14)
• InChIKey: WMFBXQLTLGJUKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-ethoxy-2-oxoacetohydrazido)-4-methylthiophene-2-carboxylate
• IUPAC传统名: methyl 3-(2-ethoxy-2-oxoacetohydrazido)-4-methylthiophene-2-carboxylate
• 别名: methyl 3-[2-(2-ethoxy-2-oxoacetyl)hydrazino]-4-methylthiophene-2-carboxylate

登记号

• MDL号: MFCD00114320
• PubChem SID: 162068791
• PubChem CID: 2777603

理论计算性质

• Acid pKa: 10.664663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8473213
• LogD (pH = 7.4): 2.8471148
• Log P: 2.847324
• 摩尔折射率: 69.4155 cm^3
• 极化性: 25.874296 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true