3-fluoro-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 643017
• 分子式: C16H16FN5O3
• 平均质量: 345.3283432
• 单一同位素质量: 345.12371762
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H16FN5O3/c17-14-13(20-12-5-1-2-8-22(12)14)15(23)18-7-6-11-19-16(25-21-11)10-4-3-9-24-10/h1-2,5,8,10H,3-4,6-7,9H2,(H,18,23)
• InChIKey: SGOUULOLBPEBMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.58312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9755008
• LogD (pH = 7.4): 0.9755485
• Log P: 0.97557545
• 摩尔折射率: 87.3296 cm^3
• 极化性: 31.70622 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.87
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5