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

• ChemBase编号: 478711
• 分子式: C20H16F2N4O3
• 平均质量: 398.3628464
• 单一同位素质量: 398.11904683
• SMILES: n12c(nc(c1)CNC(=O)c1noc(c1)COc1c(cc(cc1)F)F)cccc2C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCc1cn2c(n1)cccc2C
• InChI: InChI=1S/C20H16F2N4O3/c1-12-3-2-4-19-24-14(10-26(12)19)9-23-20(27)17-8-15(29-25-17)11-28-18-6-5-13(21)7-16(18)22/h2-8,10H,9,11H2,1H3,(H,23,27)
• InChIKey: QAXIMRULQDRLKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.020734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7951194
• LogD (pH = 7.4): 2.346294
• Log P: 2.3619747
• 摩尔折射率: 101.6077 cm^3
• 极化性: 36.914757 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: 3.14
• LOG S: -6.18
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6