2-(2-fluorophenoxymethyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 386226
• 分子式: C20H17FN4O3
• 平均质量: 380.3723832
• 单一同位素质量: 380.12846864
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)NCCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1F)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H17FN4O3/c21-15-5-1-2-6-17(15)27-13-19-24-16(12-28-19)20(26)22-9-8-14-11-25-10-4-3-7-18(25)23-14/h1-7,10-12H,8-9,13H2,(H,22,26)
• InChIKey: FCBQNSNHQFSGHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.212904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2588191
• LogD (pH = 7.4): 1.9607853
• Log P: 1.9872354
• 摩尔折射率: 99.6579 cm^3
• 极化性: 37.226284 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.5
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7