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

• ChemBase编号: 121956
• 分子式: C22H24ClN3O3S
• 平均质量: 445.96226
• 单一同位素质量: 445.12269032
• SMILES: c1(oc(nn1)SCc1cc(Cl)ccc1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: Clc1cccc(c1)CSc1nnc(o1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H24ClN3O3S/c1-22(2,3)29-20(27)24-18(13-15-8-5-4-6-9-15)19-25-26-21(28-19)30-14-16-10-7-11-17(23)12-16/h4-12,18H,13-14H2,1-3H3,(H,24,27)/t18-/m0/s1
• InChIKey: OWUDHTWXYQREAW-SFHVURJKSA-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-phenylethyl]carbamate
• IUPAC传统名: tert-butyl N-[(1S)-1-(5-{[(3-chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
• 别名: (S)-tert-butyl (1-(5-((3-chlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)-2-phenylethyl)carbamate

登记号

• PubChem SID: 162216309
• PubChem CID: 7061857

理论计算性质

• Acid pKa: 12.702231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.4080153
• LogD (pH = 7.4): 5.4080133
• Log P: 5.4080153
• 摩尔折射率: 120.4687 cm^3
• 极化性: 46.223938 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