N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-(1-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 339778
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n12c(nc(c1)CNC(=O)c1cc(no1)C(c1ccccc1)C)cccc2C
• Canonical SMILES: O=C(c1onc(c1)C(c1ccccc1)C)NCc1cn2c(n1)cccc2C
• InChI: InChI=1S/C21H20N4O2/c1-14-7-6-10-20-23-17(13-25(14)20)12-22-21(26)19-11-18(24-27-19)15(2)16-8-4-3-5-9-16/h3-11,13,15H,12H2,1-2H3,(H,22,26)
• InChIKey: GKAOCHCIEHEZNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.283598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0657623
• LogD (pH = 7.4): 2.6168919
• Log P: 2.6326149
• 摩尔折射率: 104.359 cm^3
• 极化性: 38.504517 Å^3
• 极化表面积: 72.43 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: 3.64
• LOG S: -6.08
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 5