tert-butyl N-(5-{5-[(2-methylprop-2-en-1-yl)sulfanyl]-1,3,4-oxadiazol-2-yl}pentyl)carbamate

• ChemBase编号: 121966
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: o1c(nnc1CCCCCNC(=O)OC(C)(C)C)SCC(=C)C
• Canonical SMILES: CC(=C)CSc1nnc(o1)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H27N3O3S/c1-12(2)11-23-15-19-18-13(21-15)9-7-6-8-10-17-14(20)22-16(3,4)5/h1,6-11H2,2-5H3,(H,17,20)
• InChIKey: YVWRTVPDXOUSOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(5-{5-[(2-methylprop-2-en-1-yl)sulfanyl]-1,3,4-oxadiazol-2-yl}pentyl)carbamate
• IUPAC传统名: tert-butyl N-(5-{5-[(2-methylprop-2-en-1-yl)sulfanyl]-1,3,4-oxadiazol-2-yl}pentyl)carbamate
• 别名: tert-butyl (5-(5-((2-methylallyl)thio)-1,3,4-oxadiazol-2-yl)pentyl)carbamate

登记号

• PubChem SID: 162216319
• PubChem CID: 1980427

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2438293
• LogD (pH = 7.4): 3.2438293
• Log P: 3.2438293
• 摩尔折射率: 94.0395 cm^3
• 极化性: 35.91366 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 14.847408