ethyl 4,5-dimethyl-2-[(phenoxycarbonyl)amino]thiophene-3-carboxylate

• ChemBase编号: 255414
• 分子式: C16H17NO4S
• 平均质量: 319.37548
• 单一同位素质量: 319.08782903
• SMILES: c1(c(c(c(s1)C)C)C(=O)OCC)NC(=O)Oc1ccccc1
• Canonical SMILES: CCOC(=O)c1c(NC(=O)Oc2ccccc2)sc(c1C)C
• InChI: InChI=1S/C16H17NO4S/c1-4-20-15(18)13-10(2)11(3)22-14(13)17-16(19)21-12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H,17,19)
• InChIKey: BGKOMCJVAWAYFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4,5-dimethyl-2-[(phenoxycarbonyl)amino]thiophene-3-carboxylate
• IUPAC传统名: ethyl 4,5-dimethyl-2-[(phenoxycarbonyl)amino]thiophene-3-carboxylate
• 别名: ethyl 4,5-dimethyl-2-[(phenoxycarbonyl)amino]thiophene-3-carboxylate

登记号

• MDL号: MFCD09971564
• PubChem SID: 164311324
• PubChem CID: 25658274

理论计算性质

• Acid pKa: 11.050393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.95421
• LogD (pH = 7.4): 4.9541187
• Log P: 4.9542108
• 摩尔折射率: 85.4593 cm^3
• 极化性: 32.13622 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.82

产品相关信息

• 纯度: 95%