ethyl(2-methylprop-2-en-1-yl){[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 371072
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(CC(=C)C)CC)CC(C)C
• Canonical SMILES: CCN(Cc1cnc(n1CC(C)C)S(=O)(=O)Cc1ccccc1)CC(=C)C
• InChI: InChI=1S/C21H31N3O2S/c1-6-23(13-17(2)3)15-20-12-22-21(24(20)14-18(4)5)27(25,26)16-19-10-8-7-9-11-19/h7-12,18H,2,6,13-16H2,1,3-5H3
• InChIKey: GBHPAUJSTXEBTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(2-methylprop-2-en-1-yl){[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: ethyl(2-methylprop-2-en-1-yl){[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl}amine
• 别名: N-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-N-ethyl-2-methyl-2-propen-1-amine

理论计算性质

JChem

• Acid pKa: 17.611471
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.137792
• LogD (pH = 7.4): 3.8901808
• Log P: 3.9167929
• 摩尔折射率: 112.2737 cm^3
• 极化性: 44.191586 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.3
• LOG S: -2.36
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8