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

• ChemBase编号: 738062
• 分子式: C23H29N3O2S
• 平均质量: 411.56026
• 单一同位素质量: 411.19804818
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(Cc1ccccc1)C)CC(C)C
• Canonical SMILES: CN(Cc1cnc(n1CC(C)C)S(=O)(=O)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O2S/c1-19(2)15-26-22(17-25(3)16-20-10-6-4-7-11-20)14-24-23(26)29(27,28)18-21-12-8-5-9-13-21/h4-14,19H,15-18H2,1-3H3
• InChIKey: FQLCWTPEZQERMU-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.776815
• LogD (pH = 7.4): 4.296845
• Log P: 4.309847
• 摩尔折射率: 118.693 cm^3
• 极化性: 46.662968 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: 4.37
• LOG S: -2.59
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8