{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(3-methylbutyl)amine

• ChemBase编号: 504937
• 分子式: C21H33N3O2S
• 平均质量: 391.57062
• 单一同位素质量: 391.22934831
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(CCC(C)C)C)Cc1ccccc1
• Canonical SMILES: CC(CCN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)C)C
• InChI: InChI=1S/C21H33N3O2S/c1-17(2)11-12-23(5)15-20-13-22-21(27(25,26)16-18(3)4)24(20)14-19-9-7-6-8-10-19/h6-10,13,17-18H,11-12,14-16H2,1-5H3
• InChIKey: PNUXBZJXSBHYJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.030318
• LogD (pH = 7.4): 4.127129
• Log P: 4.196292
• 摩尔折射率: 112.5026 cm^3
• 极化性: 44.434143 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: 4.79
• LOG S: -2.9
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8