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

• ChemBase编号: 642162
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c12n(cc(n1)CNC(=O)c1noc(c1)C(C)C)ccc(c2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)CNC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C16H18N4O2/c1-10(2)14-7-13(19-22-14)16(21)17-8-12-9-20-5-4-11(3)6-15(20)18-12/h4-7,9-10H,8H2,1-3H3,(H,17,21)
• InChIKey: JDUWPTPUKXMIBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.235771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4358245
• LogD (pH = 7.4): 1.9756303
• Log P: 1.9906845
• 摩尔折射率: 84.2584 cm^3
• 极化性: 30.779745 Å^3
• 极化表面积: 72.43 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.4
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4