ethyl 2-(2-chloroacetamido)-5-methyl-4-(2-methylbutyl)thiophene-3-carboxylate

• ChemBase编号: 233191
• 分子式: C15H22ClNO3S
• 平均质量: 331.85808
• 单一同位素质量: 331.10089225
• SMILES: c1(c(sc(c1CC(CC)C)C)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1CC(CC)C)C
• InChI: InChI=1S/C15H22ClNO3S/c1-5-9(3)7-11-10(4)21-14(17-12(18)8-16)13(11)15(19)20-6-2/h9H,5-8H2,1-4H3,(H,17,18)
• InChIKey: BSWYNGSWMXLUNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-chloroacetamido)-5-methyl-4-(2-methylbutyl)thiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2-chloroacetamido)-5-methyl-4-(2-methylbutyl)thiophene-3-carboxylate
• 别名: ethyl 2-[(chloroacetyl)amino]-5-methyl-4-(2-methylbutyl)thiophene-3-carboxylate

登记号

• MDL号: MFCD04635917
• PubChem SID: 164289101
• PubChem CID: 3822736

理论计算性质

• Acid pKa: 10.042579
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.4850183
• LogD (pH = 7.4): 5.4840913
• Log P: 5.48503
• 摩尔折射率: 87.1629 cm^3
• 极化性: 32.93242 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.409

产品相关信息

• 纯度: 95%