2-(4-fluorophenyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 424515
• 分子式: C19H15FN4O2
• 平均质量: 350.3464032
• 单一同位素质量: 350.11790396
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCc1noc(c1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NCc1noc(c1)C
• InChI: InChI=1S/C19H15FN4O2/c1-12-8-16(23-26-12)9-21-19(25)14-4-7-18-22-17(11-24(18)10-14)13-2-5-15(20)6-3-13/h2-8,10-11H,9H2,1H3,(H,21,25)
• InChIKey: YONCHIIGKSIBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-[(5-methylisoxazol-3-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.959588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1884446
• LogD (pH = 7.4): 2.376631
• Log P: 2.3796952
• 摩尔折射率: 95.5742 cm^3
• 极化性: 35.913483 Å^3
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.63
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4