ethyl 2-(3-chloropropanamido)-4-(thiophen-2-yl)thiophene-3-carboxylate

• ChemBase编号: 255932
• 分子式: C14H14ClNO3S2
• 平均质量: 343.84886
• 单一同位素质量: 343.01036299
• SMILES: c1(c(scc1c1sccc1)NC(=O)CCCl)C(=O)OCC
• Canonical SMILES: ClCCC(=O)Nc1scc(c1C(=O)OCC)c1cccs1
• InChI: InChI=1S/C14H14ClNO3S2/c1-2-19-14(18)12-9(10-4-3-7-20-10)8-21-13(12)16-11(17)5-6-15/h3-4,7-8H,2,5-6H2,1H3,(H,16,17)
• InChIKey: RYLAHDPEPLYKDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(3-chloropropanamido)-4-(thiophen-2-yl)thiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(3-chloropropanamido)-4-(thiophen-2-yl)thiophene-3-carboxylate
• 别名: ethyl 2-(3-chloropropanamido)-4-(thiophen-2-yl)thiophene-3-carboxylate

登记号

• MDL号: MFCD09040621
• PubChem SID: 164311842
• PubChem CID: 16228686

理论计算性质

• Acid pKa: 10.133406
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3663993
• LogD (pH = 7.4): 4.3656473
• Log P: 4.366409
• 摩尔折射率: 85.4393 cm^3
• 极化性: 33.491997 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: true

分子性质

理化性质

• 疏水性(logP): 4.208

产品相关信息

• 纯度: 95%