N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 508896
• 分子式: C18H14FN5O2
• 平均质量: 351.3344632
• 单一同位素质量: 351.11315293
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1nc(no1)c1c(F)cccc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C18H14FN5O2/c1-11-6-7-15-21-14(10-24(15)9-11)18(25)20-8-16-22-17(23-26-16)12-4-2-3-5-13(12)19/h2-7,9-10H,8H2,1H3,(H,20,25)
• InChIKey: PLANOMDOAGTWRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1837225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.04751
• LogD (pH = 7.4): 3.0565257
• Log P: 3.056642
• 摩尔折射率: 104.7639 cm^3
• 极化性: 34.436314 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.07
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4