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

• ChemBase编号: 840644
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)Nc1cnc2n1CCCC2)C
• InChI: InChI=1S/C15H20N4O2/c1-10(2)7-11-8-12(21-18-11)15(20)17-14-9-16-13-5-3-4-6-19(13)14/h8-10H,3-7H2,1-2H3,(H,17,20)
• InChIKey: YUSYALYAPPLUMN-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}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2515252
• LogD (pH = 7.4): 1.8709666
• Log P: 1.9023043
• 摩尔折射率: 80.3208 cm^3
• 极化性: 29.551764 Å^3
• 极化表面积: 72.95 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: 1.34
• LOG S: -2.45
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4