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

• ChemBase编号: 588418
• 分子式: C18H13FN4O2
• 平均质量: 336.3198232
• 单一同位素质量: 336.1022539
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCc1nocc1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NCc1nocc1
• InChI: InChI=1S/C18H13FN4O2/c19-14-4-1-12(2-5-14)16-11-23-10-13(3-6-17(23)21-16)18(24)20-9-15-7-8-25-22-15/h1-8,10-11H,9H2,(H,20,24)
• InChIKey: RFEWPCQEDXGIBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.950296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9888846
• LogD (pH = 7.4): 2.1770697
• Log P: 2.1801338
• 摩尔折射率: 90.4245 cm^3
• 极化性: 34.15308 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: 1.74
• LOG S: -3.14
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4