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

• ChemBase编号: 121969
• 分子式: C19H26ClN3O3S
• 平均质量: 411.94604
• 单一同位素质量: 411.13834039
• SMILES: c1(oc(nn1)SCc1cc(Cl)ccc1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](c1nnc(o1)SCc1cccc(c1)Cl)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C19H26ClN3O3S/c1-12(2)9-15(21-17(24)26-19(3,4)5)16-22-23-18(25-16)27-11-13-7-6-8-14(20)10-13/h6-8,10,12,15H,9,11H2,1-5H3,(H,21,24)/t15-/m0/s1
• InChIKey: AZHOGBUXWBKNRH-HNNXBMFYSA-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)-3-methylbutyl]carbamate
• IUPAC传统名: tert-butyl N-[(1S)-1-(5-{[(3-chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)-3-methylbutyl]carbamate
• 别名: (S)-tert-butyl (1-(5-((3-chlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)-3-methylbutyl)carbamate

登记号

• PubChem SID: 162216322
• PubChem CID: 1950043

理论计算性质

• Acid pKa: 12.720778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0057993
• LogD (pH = 7.4): 5.0057974
• Log P: 5.0057993
• 摩尔折射率: 109.5233 cm^3
• 极化性: 42.17778 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false