N-(4-methylphenyl)-2-({[(4-methylphenyl)carbamoyl]methyl}disulfanyl)acetamide

• ChemBase编号: 78710
• 分子式: C18H20N2O2S2
• 平均质量: 360.4936
• 单一同位素质量: 360.09661989
• SMILES: N(c1ccc(cc1)C)C(=O)CSSCC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CSSCC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H20N2O2S2/c1-13-3-7-15(8-4-13)19-17(21)11-23-24-12-18(22)20-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: QAXGXJHODVFUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylphenyl)-2-({[(4-methylphenyl)carbamoyl]methyl}disulfanyl)acetamide
• IUPAC传统名: N-(4-methylphenyl)-2-({[(4-methylphenyl)carbamoyl]methyl}disulfanyl)acetamide
• 别名: N1-(4-methylphenyl)-2-{[2-oxo-2-(4-toluidino)ethyl]dithio}acetamide

登记号

• MDL号: MFCD00115444
• PubChem SID: 162043473
• PubChem CID: 1590392

理论计算性质

• Acid pKa: 13.6827135
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0467234
• LogD (pH = 7.4): 4.0467234
• Log P: 4.0467234
• 摩尔折射率: 105.7866 cm^3
• 极化性: 39.381622 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true