2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole

• ChemBase编号: 244663
• 分子式: C15H19ClN2OS
• 平均质量: 310.84216
• 单一同位素质量: 310.09066192
• SMILES: c1(c2sc3c(c2)CC(C(C)(C)C)CC3)nnc(o1)CCl
• Canonical SMILES: ClCc1nnc(o1)c1cc2c(s1)CCC(C2)C(C)(C)C
• InChI: InChI=1S/C15H19ClN2OS/c1-15(2,3)10-4-5-11-9(6-10)7-12(20-11)14-18-17-13(8-16)19-14/h7,10H,4-6,8H2,1-3H3
• InChIKey: PCTKKEHLPGWZBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole
• IUPAC传统名: 2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole
• 别名: 2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole

登记号

• MDL号: MFCD06382824
• PubChem SID: 164300573
• PubChem CID: 4961795

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.32036
• LogD (pH = 7.4): 4.32036
• Log P: 4.32036
• 摩尔折射率: 93.7626 cm^3
• 极化性: 31.91655 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

• 熔点: 89 - 91°C
• 疏水性(logP): 4.444

产品相关信息

• 纯度: 95%