N-{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}-N-methylcyclohexanamine

• ChemBase编号: 551913
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(C1CCCCC1)C)Cc1ccccc1
• Canonical SMILES: CC(CS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(C1CCCCC1)C)C
• InChI: InChI=1S/C22H33N3O2S/c1-18(2)17-28(26,27)22-23-14-21(16-24(3)20-12-8-5-9-13-20)25(22)15-19-10-6-4-7-11-19/h4,6-7,10-11,14,18,20H,5,8-9,12-13,15-17H2,1-3H3
• InChIKey: WFRKHYBEWRFKHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}-N-methylcyclohexanamine
• IUPAC传统名: N-{[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}-N-methylcyclohexanamine
• 别名: N-{[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methylcyclohexanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7979379
• LogD (pH = 7.4): 4.214647
• Log P: 4.3846445
• 摩尔折射率: 115.0946 cm^3
• 极化性: 45.54634 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.83
• LOG S: -3.27
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7