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

• ChemBase编号: 121980
• 分子式: C18H24ClN3O3S
• 平均质量: 397.91946
• 单一同位素质量: 397.12269032
• SMILES: c1(oc(nn1)SCc1cc(Cl)ccc1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1nnc(o1)SCc1cccc(c1)Cl)C(C)C
• InChI: InChI=1S/C18H24ClN3O3S/c1-11(2)14(20-16(23)25-18(3,4)5)15-21-22-17(24-15)26-10-12-7-6-8-13(19)9-12/h6-9,11,14H,10H2,1-5H3,(H,20,23)/t14-/m0/s1
• InChIKey: JXWYPWQQLCIPAS-AWEZNQCLSA-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)-2-methylpropyl]carbamate
• IUPAC传统名: tert-butyl N-[(1S)-1-(5-{[(3-chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate
• 别名: (S)-tert-butyl (1-(5-((3-chlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)-2-methylpropyl)carbamate

登记号

• PubChem SID: 162216333
• PubChem CID: 1891115

理论计算性质

• Acid pKa: 12.629833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.639184
• LogD (pH = 7.4): 4.639182
• Log P: 4.6391845
• 摩尔折射率: 104.8453 cm^3
• 极化性: 40.34444 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true