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

• ChemBase编号: 121967
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: c1(oc(nn1)SCc1cc(ccc1)C)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](c1nnc(o1)SCc1cccc(c1)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C20H29N3O3S/c1-13(2)10-16(21-18(24)26-20(4,5)6)17-22-23-19(25-17)27-12-15-9-7-8-14(3)11-15/h7-9,11,13,16H,10,12H2,1-6H3,(H,21,24)/t16-/m0/s1
• InChIKey: YSXWURXGUGOJFQ-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216320
• PubChem CID: 2018954

理论计算性质

• Acid pKa: 13.070497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.915176
• LogD (pH = 7.4): 4.915175
• Log P: 4.915176
• 摩尔折射率: 109.7597 cm^3
• 极化性: 42.0444 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