2-(4-fluorophenoxymethyl)-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 580823
• 分子式: C20H17FN4O3
• 平均质量: 380.3723832
• 单一同位素质量: 380.12846864
• SMILES: c12n(cc(n1)CNC(=O)c1nc(oc1)COc1ccc(F)cc1)cccc2C
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NCc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H17FN4O3/c1-13-3-2-8-25-10-15(23-19(13)25)9-22-20(26)17-11-28-18(24-17)12-27-16-6-4-14(21)5-7-16/h2-8,10-11H,9,12H2,1H3,(H,22,26)
• InChIKey: JYSLFJWAGZZBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.052399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5585951
• LogD (pH = 7.4): 2.2390716
• Log P: 2.2636442
• 摩尔折射率: 99.9997 cm^3
• 极化性: 37.1504 Å^3
• 极化表面积: 81.66 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.57
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6