4-tert-butyl 2-ethyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate

• ChemBase编号: 258412
• 分子式: C15H20ClNO5S
• 平均质量: 361.841
• 单一同位素质量: 361.07507143
• SMILES: c1(c(sc(c1C)C(=O)OCC)NC(=O)CCl)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C(=O)OC(C)(C)C)NC(=O)CCl
• InChI: InChI=1S/C15H20ClNO5S/c1-6-21-14(20)11-8(2)10(13(19)22-15(3,4)5)12(23-11)17-9(18)7-16/h6-7H2,1-5H3,(H,17,18)
• InChIKey: NPPZNSLYLFYOAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl 2-ethyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
• IUPAC传统名: 4-tert-butyl 2-ethyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
• 别名: 4-tert-butyl 2-ethyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate

登记号

• MDL号: MFCD11839804
• PubChem SID: 164314322
• PubChem CID: 39870564

理论计算性质

• Acid pKa: 9.701419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.408294
• LogD (pH = 7.4): 4.4062643
• Log P: 4.4083204
• 摩尔折射率: 89.37 cm^3
• 极化性: 33.885433 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 148 - 150°C
• 疏水性(logP): 4.31

产品相关信息

• 纯度: 95%