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

• ChemBase编号: 121954
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(oc(nn1)SC)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: CSc1nnc(o1)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21N3O3S/c1-16(2,3)22-14(20)17-12(10-11-8-6-5-7-9-11)13-18-19-15(21-13)23-4/h5-9,12H,10H2,1-4H3,(H,17,20)/t12-/m0/s1
• InChIKey: KCULAJCIZKDWRY-LBPRGKRZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216307
• PubChem CID: 936998

理论计算性质

• Acid pKa: 12.943333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1832755
• LogD (pH = 7.4): 3.1832745
• Log P: 3.1832755
• 摩尔折射率: 91.0021 cm^3
• 极化性: 34.77254 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true