3-ethyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 429383
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H18N4O2/c1-2-9-7-10(19-16-9)13(18)15-12-8-14-11-5-3-4-6-17(11)12/h8,10H,2-7H2,1H3,(H,15,18)
• InChIKey: IDKAKBZHRKGRRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-ethyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-ethyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.733895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57417834
• LogD (pH = 7.4): 1.2172205
• Log P: 1.2459729
• 摩尔折射率: 70.415 cm^3
• 极化性: 26.60714 Å^3
• 极化表面积: 68.51 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: 1.44
• LOG S: -2.34
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 3