N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 822811
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1noc(c1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H16N4O2/c22-17(19-16-11-18-15-8-4-5-9-21(15)16)13-10-14(23-20-13)12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2,(H,19,22)
• InChIKey: GJLLEESODOKNEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: 5-phenyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.761579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7183812
• LogD (pH = 7.4): 2.3422287
• Log P: 2.3718863
• 摩尔折射率: 86.717 cm^3
• 极化性: 33.181305 Å^3
• 极化表面积: 72.95 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: 1.58
• LOG S: -2.8
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3