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

• ChemBase编号: 678895
• 分子式: C18H14FN5O2
• 平均质量: 351.3344632
• 单一同位素质量: 351.11315293
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCCc1nc(on1)c1ccccc1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H14FN5O2/c19-16-15(22-14-8-4-5-11-24(14)16)17(25)20-10-9-13-21-18(26-23-13)12-6-2-1-3-7-12/h1-8,11H,9-10H2,(H,20,25)
• InChIKey: GXOIQSSZZJYUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-[2-(5-phenyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.498625
• LogD (pH = 7.4): 2.4986727
• Log P: 2.4986997
• 摩尔折射率: 104.2508 cm^3
• 极化性: 34.50707 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.75
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5