N-(2,4,6-trimethylphenyl)-2-({[(2,4,6-trimethylphenyl)carbamoyl]methyl}disulfanyl)acetamide

• ChemBase编号: 78719
• 分子式: C22H28N2O2S2
• 平均质量: 416.59992
• 单一同位素质量: 416.15922015
• SMILES: N(c1c(cc(cc1C)C)C)C(=O)CSSCC(=O)Nc1c(cc(cc1C)C)C
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C)C)CSSCC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C22H28N2O2S2/c1-13-7-15(3)21(16(4)8-13)23-19(25)11-27-28-12-20(26)24-22-17(5)9-14(2)10-18(22)6/h7-10H,11-12H2,1-6H3,(H,23,25)(H,24,26)
• InChIKey: DFJFWMYMTWBKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4,6-trimethylphenyl)-2-({[(2,4,6-trimethylphenyl)carbamoyl]methyl}disulfanyl)acetamide
• IUPAC传统名: N-(2,4,6-trimethylphenyl)-2-({[(2,4,6-trimethylphenyl)carbamoyl]methyl}disulfanyl)acetamide
• 别名: N1-mesityl-2-{[2-(mesitylamino)-2-oxoethyl]dithio}acetamide

登记号

• MDL号: MFCD00828628
• PubChem SID: 162043482
• PubChem CID: 2774174

理论计算性质

• Acid pKa: 14.028175
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.100409
• LogD (pH = 7.4): 6.100409
• Log P: 6.100409
• 摩尔折射率: 125.9514 cm^3
• 极化性: 46.442932 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: false