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

• ChemBase编号: 121968
• 分子式: C19H26FN3O3S
• 平均质量: 395.4914432
• 单一同位素质量: 395.16789093
• SMILES: c1(oc(nn1)SCc1ccc(F)cc1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](c1nnc(o1)SCc1ccc(cc1)F)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C19H26FN3O3S/c1-12(2)10-15(21-17(24)26-19(3,4)5)16-22-23-18(25-16)27-11-13-6-8-14(20)9-7-13/h6-9,12,15H,10-11H2,1-5H3,(H,21,24)/t15-/m0/s1
• InChIKey: XZLJIPSWQQTYMZ-HNNXBMFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216321
• PubChem CID: 1949454

理论计算性质

• Acid pKa: 12.929741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5444565
• LogD (pH = 7.4): 4.5444555
• Log P: 4.5444565
• 摩尔折射率: 104.9349 cm^3
• 极化性: 39.988186 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: true