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

• ChemBase编号: 121977
• 分子式: C26H30N4O3S
• 平均质量: 478.6064
• 单一同位素质量: 478.20386184
• SMILES: c1(oc(nn1)SCc1c(ccc(c1)C)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)SCc1cc(C)ccc1C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H30N4O3S/c1-16-10-11-17(2)19(12-16)15-34-25-30-29-23(32-25)22(28-24(31)33-26(3,4)5)13-18-14-27-21-9-7-6-8-20(18)21/h6-12,14,22,27H,13,15H2,1-5H3,(H,28,31)/t22-/m0/s1
• InChIKey: FWKVEPYSPIVFMT-QFIPXVFZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216330
• PubChem CID: 7061860

理论计算性质

• Acid pKa: 13.180631
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.9295754
• LogD (pH = 7.4): 5.929575
• Log P: 5.9295754
• 摩尔折射率: 136.8328 cm^3
• 极化性: 53.06822 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