2-methoxyethyl 5-carbamoyl-2-(2-chloroacetamido)-4-methylthiophene-3-carboxylate

• ChemBase编号: 232073
• 分子式: C12H15ClN2O5S
• 平均质量: 334.7759
• 单一同位素质量: 334.03902027
• SMILES: c1(c(c(c(s1)C(=O)N)C)C(=O)OCCOC)NC(=O)CCl
• Canonical SMILES: COCCOC(=O)c1c(NC(=O)CCl)sc(c1C)C(=O)N
• InChI: InChI=1S/C12H15ClN2O5S/c1-6-8(12(18)20-4-3-19-2)11(15-7(16)5-13)21-9(6)10(14)17/h3-5H2,1-2H3,(H2,14,17)(H,15,16)
• InChIKey: YZWPVMPFVKZUJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 5-carbamoyl-2-(2-chloroacetamido)-4-methylthiophene-3-carboxylate
• IUPAC传统名: 2-methoxyethyl 5-carbamoyl-2-(2-chloroacetamido)-4-methylthiophene-3-carboxylate
• 别名: 5-Carbamoyl-2-(2-chloro-acetylamino)-4-methyl-thiophene-3-carboxylic acid 2-methoxy-ethyl ester

登记号

• MDL号: MFCD04621483
• PubChem SID: 164287983
• PubChem CID: 2393517

理论计算性质

• Acid pKa: 9.769485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7977183
• LogD (pH = 7.4): 1.7959832
• Log P: 1.7977405
• 摩尔折射率: 78.9124 cm^3
• 极化性: 29.429811 Å^3
• 极化表面积: 107.72 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

• 疏水性(logP): 0.538

产品相关信息

• 纯度: 95%