benzyl({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)methylamine

• ChemBase编号: 421601
• 分子式: C20H22FN3O2S
• 平均质量: 387.4709832
• 单一同位素质量: 387.14167618
• SMILES: c1(n(c(cn1)CN(Cc1ccccc1)C)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C)Cc1ccccc1
• InChI: InChI=1S/C20H22FN3O2S/c1-23(13-16-8-4-3-5-9-16)15-18-12-22-20(27(2,25)26)24(18)14-17-10-6-7-11-19(17)21/h3-12H,13-15H2,1-2H3
• InChIKey: MSAYFHMCYJIRRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)methylamine
• IUPAC传统名: benzyl({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)methylamine
• 别名: N-benzyl-1-[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 19.308874
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5256455
• LogD (pH = 7.4): 3.0431638
• Log P: 3.0560565
• 摩尔折射率: 105.2482 cm^3
• 极化性: 40.794765 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -1.4
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6