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

• ChemBase编号: 122447
• 分子式: C22H32N4O4S
• 平均质量: 448.57888
• 单一同位素质量: 448.21442652
• SMILES: o1c(nnc1CCCCCNC(=O)OC(C)(C)C)SCC(=O)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)CSc1nnc(o1)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H32N4O4S/c1-5-16-11-8-9-12-17(16)24-18(27)15-31-21-26-25-19(29-21)13-7-6-10-14-23-20(28)30-22(2,3)4/h8-9,11-12H,5-7,10,13-15H2,1-4H3,(H,23,28)(H,24,27)
• InChIKey: OVDODJYCMDKGBC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216800
• PubChem CID: 4266194

理论计算性质

• Acid pKa: 13.677898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9319375
• LogD (pH = 7.4): 3.9319375
• Log P: 3.9319377
• 摩尔折射率: 124.6973 cm^3
• 极化性: 46.8792 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true