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

• ChemBase编号: 499529
• 分子式: C20H17FN4O3
• 平均质量: 380.3723832
• 单一同位素质量: 380.12846864
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCc1nc2n(c1)ccc(c2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)CNC(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C20H17FN4O3/c1-13-5-6-25-10-15(23-18(25)7-13)9-22-20(26)17-11-28-19(24-17)12-27-16-4-2-3-14(21)8-16/h2-8,10-11H,9,12H2,1H3,(H,22,26)
• InChIKey: QIXONMPVBVSJNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.053362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7087841
• LogD (pH = 7.4): 2.248587
• Log P: 2.2636442
• 摩尔折射率: 99.9997 cm^3
• 极化性: 37.150925 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: 6
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.39
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6