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

• ChemBase编号: 120704
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(oc(nn1)S)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1nnc(o1)S)Cc1ccccc1
• InChI: InChI=1S/C15H19N3O3S/c1-15(2,3)21-13(19)16-11(12-17-18-14(22)20-12)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,16,19)(H,18,22)/t11-/m0/s1
• InChIKey: YGEHNQHQOLZSLV-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1S)-2-phenyl-1-(5-sulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
• IUPAC传统名: tert-butyl N-[(1S)-2-phenyl-1-(5-sulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
• 别名: (S)-tert-butyl (1-(5-mercapto-1,3,4-oxadiazol-2-yl)-2-phenylethyl)carbamate

登记号

• PubChem SID: 162215057
• PubChem CID: 723283

理论计算性质

• Acid pKa: 7.167619
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6393783
• LogD (pH = 7.4): 2.2426233
• Log P: 2.6482656
• 摩尔折射率: 86.253 cm^3
• 极化性: 32.935528 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true