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

• ChemBase编号: 334873
• 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(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)Nc1cnc2n1CCCC2)C
• InChI: InChI=1S/C14H18N4O2/c1-3-12-16-9(2)13(20-12)14(19)17-11-8-15-10-6-4-5-7-18(10)11/h8H,3-7H2,1-2H3,(H,17,19)
• InChIKey: MZGNZRGAMFPWHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.466767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22055696
• LogD (pH = 7.4): 0.8437585
• Log P: 0.8711273
• 摩尔折射率: 74.8793 cm^3
• 极化性: 27.644958 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: 0.39
• LOG S: -1.53
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3