ethyl 2-(3-chloropropanamido)-5-methyl-4-phenylthiophene-3-carboxylate

• ChemBase编号: 251093
• 分子式: C17H18ClNO3S
• 平均质量: 351.84772
• 单一同位素质量: 351.06959212
• SMILES: c1(c(c(c(s1)C)c1ccccc1)C(=O)OCC)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1sc(c(c1C(=O)OCC)c1ccccc1)C
• InChI: InChI=1S/C17H18ClNO3S/c1-3-22-17(21)15-14(12-7-5-4-6-8-12)11(2)23-16(15)19-13(20)9-10-18/h4-8H,3,9-10H2,1-2H3,(H,19,20)
• InChIKey: GOUAWPJRZXFRAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(3-chloropropanamido)-5-methyl-4-phenylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(3-chloropropanamido)-5-methyl-4-phenylthiophene-3-carboxylate
• 别名: ethyl 2-[(3-chloropropanoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate

登记号

• MDL号: MFCD03964526
• PubChem SID: 164307003
• PubChem CID: 1639298

理论计算性质

• Acid pKa: 10.261829
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.2351146
• LogD (pH = 7.4): 5.234555
• Log P: 5.2351217
• 摩尔折射率: 93.6057 cm^3
• 极化性: 36.523994 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.541

产品相关信息

• 纯度: 95%