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

• ChemBase编号: 358511
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• 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/C20H31N3O2S/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/h6-11,16-17H,12-15H2,1-5H3
• InChIKey: QNZBPAKRYZZEHR-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.4808755
• LogD (pH = 7.4): 3.7257822
• Log P: 3.8296769
• 摩尔折射率: 107.8246 cm^3
• 极化性: 42.588715 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: 4.06
• LOG S: -1.93
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7