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

• ChemBase编号: 699967
• 分子式: C19H14FN5O2
• 平均质量: 363.3451632
• 单一同位素质量: 363.11315293
• SMILES: c1(c(nc([nH]1)CNC(=O)c1oncc1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)c1ccno1
• InChI: InChI=1S/C19H14FN5O2/c20-13-5-3-4-12(10-13)17-18(14-6-1-2-8-21-14)25-16(24-17)11-22-19(26)15-7-9-23-27-15/h1-10H,11H2,(H,22,26)(H,24,25)
• InChIKey: BSAMKUNHJGBIAT-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}-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1,2-oxazole-5-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.780797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8953105
• LogD (pH = 7.4): 1.9219489
• Log P: 1.9224602
• 摩尔折射率: 95.7124 cm^3
• 极化性: 38.053207 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.29
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5