N-{1-azabicyclo[2.2.2]octan-3-yl}-5-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 865298
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(C(=O)NC2CN3CCC2CC3)c(onc1)c1ccccc1
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)NC1CN2CCC1CC2
• InChI: InChI=1S/C17H19N3O2/c21-17(19-15-11-20-8-6-12(15)7-9-20)14-10-18-22-16(14)13-4-2-1-3-5-13/h1-5,10,12,15H,6-9,11H2,(H,19,21)
• InChIKey: JQZMJJBQNOTJFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-azabicyclo[2.2.2]octan-3-yl}-5-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{1-azabicyclo[2.2.2]octan-3-yl}-5-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-5-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.948783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8907065
• LogD (pH = 7.4): 0.83239746
• Log P: 1.3549831
• 摩尔折射率: 84.4591 cm^3
• 极化性: 33.066757 Å^3
• 极化表面积: 58.37 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: 1.41
• LOG S: -2.57
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3