N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 454295
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c12n(c(cc(c2)C)C)cc(n1)CNC(=O)c1cc(no1)CC(c1ccccc1)C
• Canonical SMILES: Cc1cc(C)n2c(c1)nc(c2)CNC(=O)c1onc(c1)CC(c1ccccc1)C
• InChI: InChI=1S/C23H24N4O2/c1-15-9-17(3)27-14-20(25-22(27)10-15)13-24-23(28)21-12-19(26-29-21)11-16(2)18-7-5-4-6-8-18/h4-10,12,14,16H,11,13H2,1-3H3,(H,24,28)
• InChIKey: SIZMXJSHFJYWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[(5,7-dimethylimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2-phenylpropyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.317844
• Log P: 3.3346379
• 摩尔折射率: 113.9753 cm^3
• 极化性: 42.03364 Å^3
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.314462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7479787

Provided by Chembridge

• Log P: 4.29
• LOG S: -6.91
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1