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

• ChemBase编号: 492505
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(CC(=C)C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(CC(=C)C)C)C
• InChI: InChI=1S/C20H29N3O2S/c1-16(2)12-22(5)14-19-11-21-20(23(19)13-17(3)4)26(24,25)15-18-9-7-6-8-10-18/h6-11,17H,1,12-15H2,2-5H3
• InChIKey: WJMPLTZIAASQGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(2-methylprop-2-en-1-yl){[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: methyl(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,2-dimethyl-2-propen-1-amine

理论计算性质

JChem

• Acid pKa: 17.611473
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9955473
• LogD (pH = 7.4): 3.5456252
• Log P: 3.559985
• 摩尔折射率: 107.5251 cm^3
• 极化性: 42.348484 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -1.92
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8