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

• ChemBase编号: 231987
• 分子式: C14H18ClNO6S
• 平均质量: 363.81382
• 单一同位素质量: 363.05433598
• SMILES: c1(c(c(c(s1)C(=O)OCCOC)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: COCCOC(=O)c1sc(c(c1C)C(=O)OCC)NC(=O)CCl
• InChI: InChI=1S/C14H18ClNO6S/c1-4-21-13(18)10-8(2)11(14(19)22-6-5-20-3)23-12(10)16-9(17)7-15/h4-7H2,1-3H3,(H,16,17)
• InChIKey: BEOFEXXTXNZDAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl 2-(2-methoxyethyl) 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
• IUPAC传统名: 4-ethyl 2-(2-methoxyethyl) 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
• 别名: 5-(2-Chloro-acetylamino)-3-methyl-thiophene-2,4-dicarboxylic acid 4-ethyl ester 2-(2-methoxy-ethyl) ester

登记号

• MDL号: MFCD04610473
• PubChem SID: 164287897
• PubChem CID: 2453622

理论计算性质

• Acid pKa: 9.702404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3073592
• LogD (pH = 7.4): 3.3053336
• Log P: 3.3073852
• 摩尔折射率: 86.6079 cm^3
• 极化性: 32.826225 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.81

产品相关信息

• 纯度: 95%