methyl[(4-methylphenyl)methyl]{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 441764
• 分子式: C24H31N3O2S
• 平均质量: 425.58684
• 单一同位素质量: 425.21369825
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(Cc1ccc(cc1)C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(Cc1ccc(cc1)C)C)C
• InChI: InChI=1S/C24H31N3O2S/c1-19(2)15-27-23(17-26(4)16-21-12-10-20(3)11-13-21)14-25-24(27)30(28,29)18-22-8-6-5-7-9-22/h5-14,19H,15-18H2,1-4H3
• InChIKey: HSOUNIKIURIFSF-UHFFFAOYSA-N

名称和登记号

名称

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

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): 4.2475467
• LogD (pH = 7.4): 4.8083973
• Log P: 4.8232684
• 摩尔折射率: 123.7342 cm^3
• 极化性: 48.428406 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: 4.87
• LOG S: -3.12
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8