N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-methoxyacetamide

• ChemBase编号: 549916
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c1(c(nc([nH]1)CNC(=O)COC)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: COCC(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C18H17FN4O2/c1-25-11-16(24)21-10-15-22-17(12-5-4-6-13(19)9-12)18(23-15)14-7-2-3-8-20-14/h2-9H,10-11H2,1H3,(H,21,24)(H,22,23)
• InChIKey: GUGSSLBNVPUUOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-methoxyacetamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-methoxyacetamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 10.898329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5824565
• LogD (pH = 7.4): 1.6091442
• Log P: 1.6096177
• 摩尔折射率: 90.1758 cm^3
• 极化性: 37.055775 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.61
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6