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

• ChemBase编号: 121964
• 分子式: C13H21N3O3S
• 平均质量: 299.38914
• 单一同位素质量: 299.13036255
• SMILES: o1c(nnc1CCNC(=O)OC(C)(C)C)SCC(=C)C
• Canonical SMILES: CC(=C)CSc1nnc(o1)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21N3O3S/c1-9(2)8-20-12-16-15-10(18-12)6-7-14-11(17)19-13(3,4)5/h1,6-8H2,2-5H3,(H,14,17)
• InChIKey: WGUZKKQHFABSCM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216317
• PubChem CID: 663259

理论计算性质

• Acid pKa: 14.538915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0660307
• LogD (pH = 7.4): 2.0660307
• Log P: 2.0660307
• 摩尔折射率: 80.0825 cm^3
• 极化性: 30.488176 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true