ethyl 2-(2-chloroacetamido)-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

• ChemBase编号: 231135
• 分子式: C17H17ClN2O4S
• 平均质量: 380.84588
• 单一同位素质量: 380.05975571
• SMILES: c1(c(c(c(s1)C(=O)Nc1ccccc1)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1C)C(=O)Nc1ccccc1
• InChI: InChI=1S/C17H17ClN2O4S/c1-3-24-17(23)13-10(2)14(25-16(13)20-12(21)9-18)15(22)19-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: MZTSIJRGKUSACK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-chloroacetamido)-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2-chloroacetamido)-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
• 别名: 2-(2-Chloro-acetylamino)-4-methyl-5-phenylcarbamoyl-thiophene-3-carboxylic acid ethyl ester

登记号

• MDL号: MFCD01119022
• PubChem SID: 164287045
• PubChem CID: 1078814

理论计算性质

• Acid pKa: 9.729021
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4427443
• LogD (pH = 7.4): 4.4408383
• Log P: 4.4427686
• 摩尔折射率: 99.0726 cm^3
• 极化性: 36.476093 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.352

产品相关信息

• 纯度: 95%