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

• ChemBase编号: 121981
• 分子式: C21H30N4O4S
• 平均质量: 434.5523
• 单一同位素质量: 434.19877646
• SMILES: c1(oc(nn1)SCC(=O)Nc1c(CC)cccc1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: CCc1ccccc1NC(=O)CSc1nnc(o1)[C@H](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H30N4O4S/c1-7-14-10-8-9-11-15(14)22-16(26)12-30-20-25-24-18(28-20)17(13(2)3)23-19(27)29-21(4,5)6/h8-11,13,17H,7,12H2,1-6H3,(H,22,26)(H,23,27)/t17-/m0/s1
• InChIKey: YLEKWVKEYNLMIN-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216334
• PubChem CID: 662540

理论计算性质

• Acid pKa: 12.7066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9733858
• LogD (pH = 7.4): 3.973384
• Log P: 3.9733858
• 摩尔折射率: 119.5304 cm^3
• 极化性: 45.118492 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true