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

• ChemBase编号: 121958
• 分子式: C16H20ClN3O3S
• 平均质量: 369.8663
• 单一同位素质量: 369.0913902
• SMILES: c1(oc(nn1)SCc1cc(Cl)ccc1)[C@@H](NC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1nnc(o1)SCc1cccc(c1)Cl)C
• InChI: InChI=1S/C16H20ClN3O3S/c1-10(18-14(21)23-16(2,3)4)13-19-20-15(22-13)24-9-11-6-5-7-12(17)8-11/h5-8,10H,9H2,1-4H3,(H,18,21)/t10-/m0/s1
• InChIKey: XBYHTMDHSDKWBW-JTQLQIEISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216311
• PubChem CID: 1973191

理论计算性质

• Acid pKa: 12.52299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.751689
• LogD (pH = 7.4): 3.751686
• Log P: 3.751689
• 摩尔折射率: 95.8497 cm^3
• 极化性: 36.681213 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