4-tert-butyl-N-(2-{[2-(4-tert-butylbenzamido)-5-chlorophenyl]disulfanyl}-4-chlorophenyl)benzamide

• ChemBase编号: 83269
• 分子式: C34H34Cl2N2O2S2
• 平均质量: 637.68196
• 单一同位素质量: 636.1438757
• SMILES: N(c1c(cc(cc1)Cl)SSc1c(ccc(c1)Cl)NC(=O)c1ccc(cc1)C(C)(C)C)C(=O)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)Nc1ccc(cc1SSc1cc(Cl)ccc1NC(=O)c1ccc(cc1)C(C)(C)C)Cl
• InChI: InChI=1S/C34H34Cl2N2O2S2/c1-33(2,3)23-11-7-21(8-12-23)31(39)37-27-17-15-25(35)19-29(27)41-42-30-20-26(36)16-18-28(30)38-32(40)22-9-13-24(14-10-22)34(4,5)6/h7-20H,1-6H3,(H,37,39)(H,38,40)
• InChIKey: UBZRYTRUKBWCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-N-(2-{[2-(4-tert-butylbenzamido)-5-chlorophenyl]disulfanyl}-4-chlorophenyl)benzamide
• IUPAC传统名: 4-tert-butyl-N-(2-{[2-(4-tert-butylbenzamido)-5-chlorophenyl]disulfanyl}-4-chlorophenyl)benzamide
• 别名: N1-{2-[(2-{[4-(tert-butyl)benzoyl]amino}-5-chlorophenyl)dithio]-4-chlorophenyl}-4-(tert-butyl)benzamide

登记号

• MDL号: MFCD00098701
• PubChem SID: 162070388
• PubChem CID: 2779973

理论计算性质

• Acid pKa: 9.47243
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 11.055673
• LogD (pH = 7.4): 11.052232
• Log P: 11.0557165
• 摩尔折射率: 180.4686 cm^3
• 极化性: 69.54944 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false