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

• ChemBase编号: 704077
• 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(CCc1ccccc1)C)CC(C)C
• Canonical SMILES: CN(Cc1cnc(n1CC(C)C)S(=O)(=O)Cc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C24H31N3O2S/c1-20(2)17-27-23(18-26(3)15-14-21-10-6-4-7-11-21)16-25-24(27)30(28,29)19-22-12-8-5-9-13-22/h4-13,16,20H,14-15,17-19H2,1-3H3
• InChIKey: BCUYNSBMJAWKGA-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.4659662
• LogD (pH = 7.4): 4.5344796
• Log P: 4.5985084
• 摩尔折射率: 123.448 cm^3
• 极化性: 48.431522 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: 4.7
• LOG S: -3.37
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9