ethyl 2-(2-ethoxy-2-oxoacetamido)-4,5-dimethylthiophene-3-carboxylate

• ChemBase编号: 254335
• 分子式: C13H17NO5S
• 平均质量: 299.34278
• 单一同位素质量: 299.08274365
• SMILES: c1(c(c(c(s1)C)C)C(=O)OCC)NC(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Nc1sc(c(c1C(=O)OCC)C)C
• InChI: InChI=1S/C13H17NO5S/c1-5-18-12(16)9-7(3)8(4)20-11(9)14-10(15)13(17)19-6-2/h5-6H2,1-4H3,(H,14,15)
• InChIKey: KZVAEMALTLSDOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-ethoxy-2-oxoacetamido)-4,5-dimethylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2-ethoxy-2-oxoacetamido)-4,5-dimethylthiophene-3-carboxylate
• 别名: ethyl 2-{[ethoxy(oxo)acetyl]amino}-4,5-dimethylthiophene-3-carboxylate

登记号

• MDL号: MFCD01097034
• PubChem SID: 164310245
• PubChem CID: 3631957

理论计算性质

• Acid pKa: 8.803325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0223856
• LogD (pH = 7.4): 4.006617
• Log P: 4.0225906
• 摩尔折射率: 75.3707 cm^3
• 极化性: 28.26906 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.648

产品相关信息

• 纯度: 95%