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

• ChemBase编号: 121957
• 分子式: C24H27ClN4O4S
• 平均质量: 503.01358
• 单一同位素质量: 502.14415404
• SMILES: c1(oc(nn1)SCC(=O)Nc1c(c(Cl)ccc1)C)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1nnc(o1)SCC(=O)Nc1cccc(c1C)Cl)Cc1ccccc1
• InChI: InChI=1S/C24H27ClN4O4S/c1-15-17(25)11-8-12-18(15)26-20(30)14-34-23-29-28-21(32-23)19(13-16-9-6-5-7-10-16)27-22(31)33-24(2,3)4/h5-12,19H,13-14H2,1-4H3,(H,26,30)(H,27,31)/t19-/m0/s1
• InChIKey: UNEROFWDXVGOQH-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216310
• PubChem CID: 1951104

理论计算性质

• Acid pKa: 12.710891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.901693
• LogD (pH = 7.4): 4.901691
• Log P: 4.901693
• 摩尔折射率: 135.3576 cm^3
• 极化性: 51.066143 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: false