3-[(4-fluorophenyl)methyl]-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 369278
• 分子式: C20H17FN4O2
• 平均质量: 364.3729832
• 单一同位素质量: 364.13355402
• SMILES: c12n(cc(n1)CNC(=O)c1cc(no1)Cc1ccc(F)cc1)ccc(c2)C
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(c1)C(=O)NCc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C20H17FN4O2/c1-13-6-7-25-12-17(23-19(25)8-13)11-22-20(26)18-10-16(24-27-18)9-14-2-4-15(21)5-3-14/h2-8,10,12H,9,11H2,1H3,(H,22,26)
• InChIKey: PQZXGBKLQOQTES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2-oxazole-5-carboxamide
• 别名: 3-(4-fluorobenzyl)-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.294287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9913332
• LogD (pH = 7.4): 2.5310917
• Log P: 2.5461907
• 摩尔折射率: 99.8924 cm^3
• 极化性: 36.36499 Å^3
• 极化表面积: 72.43 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: 1
• Log P: 3.16
• LOG S: -6.09
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 5