3-fluoro-5-methyl-N-(1,2-oxazol-3-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 585116
• 分子式: C13H11FN4O2
• 平均质量: 274.2504432
• 单一同位素质量: 274.08660383
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)NCc1nocc1
• InChI: InChI=1S/C13H11FN4O2/c1-8-3-2-4-10-16-11(12(14)18(8)10)13(19)15-7-9-5-6-20-17-9/h2-6H,7H2,1H3,(H,15,19)
• InChIKey: WSNRJMJKKIOXCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-methyl-N-(1,2-oxazol-3-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-5-methyl-N-(1,2-oxazol-3-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-(isoxazol-3-ylmethyl)-5-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.334626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62115157
• LogD (pH = 7.4): 0.62118816
• Log P: 0.62123394
• 摩尔折射率: 70.3925 cm^3
• 极化性: 25.118917 Å^3
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.79
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 3