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

• ChemBase编号: 121961
• 分子式: C22H32N4O4S
• 平均质量: 448.57888
• 单一同位素质量: 448.21442652
• SMILES: c1(oc(nn1)SCC(=O)Nc1c(ccc(c1)C)C)[C@@H](NC(=O)OC(C)(C)C)C(CC)C
• Canonical SMILES: CCC([C@@H](c1nnc(o1)SCC(=O)Nc1cc(C)ccc1C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H32N4O4S/c1-8-14(3)18(24-20(28)30-22(5,6)7)19-25-26-21(29-19)31-12-17(27)23-16-11-13(2)9-10-15(16)4/h9-11,14,18H,8,12H2,1-7H3,(H,23,27)(H,24,28)/t14?,18-/m0/s1
• InChIKey: MVMDECIMXWXGAN-IBYPIGCZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216314
• PubChem CID: 16394751

理论计算性质

• Acid pKa: 12.788491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4868073
• LogD (pH = 7.4): 4.4868054
• Log P: 4.4868073
• 摩尔折射率: 124.5716 cm^3
• 极化性: 46.87873 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