5-(2,4-difluorophenoxymethyl)-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 596500
• 分子式: C20H16F2N4O3
• 平均质量: 398.3628464
• 单一同位素质量: 398.11904683
• SMILES: c12n(cc(n1)CNC(=O)c1noc(c1)COc1c(cc(cc1)F)F)cccc2C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H16F2N4O3/c1-12-3-2-6-26-10-14(24-19(12)26)9-23-20(27)17-8-15(29-25-17)11-28-18-5-4-13(21)7-16(18)22/h2-8,10H,9,11H2,1H3,(H,23,27)
• InChIKey: RQJKOUNRTZOYET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.019751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9707856
• LogD (pH = 7.4): 2.6512616
• Log P: 2.6758347
• 摩尔折射率: 101.4992 cm^3
• 极化性: 36.914577 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: 2.14
• LOG S: -3.93
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6