2-(chloromethyl)-5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazole

• ChemBase编号: 242655
• 分子式: C10H11ClN2OS
• 平均质量: 242.72514
• 单一同位素质量: 242.02806166
• SMILES: c1(c2sc(c(c2)C)CC)nnc(o1)CCl
• Canonical SMILES: CCc1sc(cc1C)c1nnc(o1)CCl
• InChI: InChI=1S/C10H11ClN2OS/c1-3-7-6(2)4-8(15-7)10-13-12-9(5-11)14-10/h4H,3,5H2,1-2H3
• InChIKey: OTZYRHCUUAKIJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(chloromethyl)-5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazole
• IUPAC传统名: 2-(chloromethyl)-5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazole
• 别名: 2-(chloromethyl)-5-(5-ethyl-4-methylthien-2-yl)-1,3,4-oxadiazole

登记号

• MDL号: MFCD06372764
• PubChem SID: 164298565
• PubChem CID: 4961668

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0208633
• LogD (pH = 7.4): 3.0208633
• Log P: 3.0208633
• 摩尔折射率: 72.7905 cm^3
• 极化性: 23.473639 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.503

产品相关信息

• 纯度: 95%