ethyl 2-(2-chloroacetamido)-4-(2,4-dimethylphenyl)thiophene-3-carboxylate

• ChemBase编号: 232181
• 分子式: C17H18ClNO3S
• 平均质量: 351.84772
• 单一同位素质量: 351.06959212
• SMILES: c1(c(scc1c1c(cc(cc1)C)C)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(scc1c1ccc(cc1C)C)NC(=O)CCl
• InChI: InChI=1S/C17H18ClNO3S/c1-4-22-17(21)15-13(9-23-16(15)19-14(20)8-18)12-6-5-10(2)7-11(12)3/h5-7,9H,4,8H2,1-3H3,(H,19,20)
• InChIKey: ZZXWJGUIQBNIEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-chloroacetamido)-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2-chloroacetamido)-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
• 别名: 2-(2-Chloro-acetylamino)-4-(2,4-dimethyl-phenyl)-thiophene-3-carboxylic acid ethyl ester

登记号

• MDL号: MFCD02854001
• PubChem SID: 164288091
• PubChem CID: 2393455

理论计算性质

• Acid pKa: 9.912705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.379075
• LogD (pH = 7.4): 5.3778257
• Log P: 5.379091
• 摩尔折射率: 93.9324 cm^3
• 极化性: 36.452484 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.061

产品相关信息

• 纯度: 95%