4-ethyl 2-methyl 5-(2-chloroacetamido)-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate

• ChemBase编号: 249488
• 分子式: C14H16ClNO7S
• 平均质量: 377.79734
• 单一同位素质量: 377.03360054
• SMILES: c1(c(c(c(s1)C(=O)OC)CC(=O)OC)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1CC(=O)OC)C(=O)OC
• InChI: InChI=1S/C14H16ClNO7S/c1-4-23-13(19)10-7(5-9(18)21-2)11(14(20)22-3)24-12(10)16-8(17)6-15/h4-6H2,1-3H3,(H,16,17)
• InChIKey: GDIASGMXPGOZGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl 2-methyl 5-(2-chloroacetamido)-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate
• IUPAC传统名: 4-ethyl 2-methyl 5-(2-chloroacetamido)-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate
• 别名: 4-ethyl 2-methyl 5-[(chloroacetyl)amino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate

登记号

• MDL号: MFCD06655847
• PubChem SID: 164305398
• PubChem CID: 4962423

理论计算性质

• Acid pKa: 9.692949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.624555
• LogD (pH = 7.4): 2.6224852
• Log P: 2.6245816
• 摩尔折射率: 86.5999 cm^3
• 极化性: 33.06969 Å^3
• 极化表面积: 108.0 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

• 熔点: 119 - 120°C
• 疏水性(logP): 2.252

产品相关信息

• 纯度: 95%