ethyl 2-(2-chloroacetamido)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

• ChemBase编号: 27072
• 分子式: C13H17ClN2O4S
• 平均质量: 332.80308
• 单一同位素质量: 332.05975571
• SMILES: c1(c(c(c(s1)NC(=O)CCl)C(=O)OCC)C)C(=O)N(C)C
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1C)C(=O)N(C)C
• InChI: InChI=1S/C13H17ClN2O4S/c1-5-20-13(19)9-7(2)10(12(18)16(3)4)21-11(9)15-8(17)6-14/h5-6H2,1-4H3,(H,15,17)
• InChIKey: NUONTUPPOOBZDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-chloroacetamido)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2-chloroacetamido)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
• 别名: Ethyl 2-[(chloroacetyl)amino]-5-[(dimethylamino)-carbonyl]-4-methylthiophene-3-carboxylate; 2-(2-Chloro-acetylamino)-5-dimethylcarbamoyl-4-methyl-thiophene-3-carboxylic acid ethyl ester

登记号

• MDL号: MFCD03396357
• PubChem SID: 160990379
• PubChem CID: 2384262

理论计算性质

• Acid pKa: 9.765112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6488535
• LogD (pH = 7.4): 2.6471
• Log P: 2.6488762
• 摩尔折射率: 82.4109 cm^3
• 极化性: 30.478605 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.613

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%