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

• ChemBase编号: 121974
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: c1(oc(nn1)SCc1cc(ccc1)C)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1nnc(o1)SCc1cccc(c1)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H28N4O3S/c1-16-8-7-9-17(12-16)15-33-24-29-28-22(31-24)21(27-23(30)32-25(2,3)4)13-18-14-26-20-11-6-5-10-19(18)20/h5-12,14,21,26H,13,15H2,1-4H3,(H,27,30)/t21-/m0/s1
• InChIKey: QHEPQCQGJPOYHC-NRFANRHFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216327
• PubChem CID: 1852889

理论计算性质

• Acid pKa: 13.122306
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.416154
• LogD (pH = 7.4): 5.4161534
• Log P: 5.416154
• 摩尔折射率: 131.7916 cm^3
• 极化性: 51.30357 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false