tert-butyl N-[(1R)-1-[5-(butylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate

• ChemBase编号: 121955
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: c1(oc(nn1)SCCCC)[C@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: CCCCSc1nnc(o1)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H27N3O3S/c1-5-6-12-26-18-22-21-16(24-18)15(13-14-10-8-7-9-11-14)20-17(23)25-19(2,3)4/h7-11,15H,5-6,12-13H2,1-4H3,(H,20,23)/t15-/m1/s1
• InChIKey: KQQHWJMCDRVZCB-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1R)-1-[5-(butylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
• IUPAC传统名: tert-butyl N-[(1R)-1-[5-(butylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
• 别名: (R)-tert-butyl (1-(5-(butylthio)-1,3,4-oxadiazol-2-yl)-2-phenylethyl)carbamate

登记号

• PubChem SID: 162216308
• PubChem CID: 7061856

理论计算性质

• Acid pKa: 13.137026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4033966
• LogD (pH = 7.4): 4.403396
• Log P: 4.4033966
• 摩尔折射率: 104.9249 cm^3
• 极化性: 40.28288 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true