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

• ChemBase编号: 536148
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(C(=O)Nc2n3c(nc2)CCCC3)c(ocn1)C(C)C
• Canonical SMILES: O=C(c1ncoc1C(C)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H18N4O2/c1-9(2)13-12(16-8-20-13)14(19)17-11-7-15-10-5-3-4-6-18(10)11/h7-9H,3-6H2,1-2H3,(H,17,19)
• InChIKey: QIMAFVJENVKLTO-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-(propan-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-isopropyl-1,3-oxazole-4-carboxamide
• 别名: 5-isopropyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.13955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8156965
• LogD (pH = 7.4): 1.4408325
• Log P: 1.4690623
• 摩尔折射率: 75.116 cm^3
• 极化性: 27.718645 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: 1.05
• LOG S: -2.1
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3