2-[5-(4-fluoro-3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylbutanamide

• ChemBase编号: 734724
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)F)C)C(C(=O)NC)CC
• Canonical SMILES: CCC(n1cnc(c1c1ccc(c(c1)C)F)c1ccccc1)C(=O)NC
• InChI: InChI=1S/C21H22FN3O/c1-4-18(21(26)23-3)25-13-24-19(15-8-6-5-7-9-15)20(25)16-10-11-17(22)14(2)12-16/h5-13,18H,4H2,1-3H3,(H,23,26)
• InChIKey: FOSMSYXDMWGABI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-fluoro-3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylbutanamide
• IUPAC传统名: 2-[5-(4-fluoro-3-methylphenyl)-4-phenylimidazol-1-yl]-N-methylbutanamide
• 别名: 2-[5-(4-fluoro-3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 15.17128
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1015215
• LogD (pH = 7.4): 4.3170652
• Log P: 4.320881
• 摩尔折射率: 100.7664 cm^3
• 极化性: 40.894676 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 5.16
• LOG S: -6.17
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5