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

• ChemBase编号: 382785
• 分子式: C21H33N3O2S
• 平均质量: 391.57062
• 单一同位素质量: 391.22934831
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(CCC(C)C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(CCC(C)C)C)C
• InChI: InChI=1S/C21H33N3O2S/c1-17(2)11-12-23(5)15-20-13-22-21(24(20)14-18(3)4)27(25,26)16-19-9-7-6-8-10-19/h6-10,13,17-18H,11-12,14-16H2,1-5H3
• InChIKey: OGPOCBADYCYUNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.611477
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0255184
• LogD (pH = 7.4): 4.1263638
• Log P: 4.196292
• 摩尔折射率: 112.5026 cm^3
• 极化性: 44.431473 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: 4.59
• LOG S: -2.73
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8