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

• ChemBase编号: 424730
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H18N4O2/c1-2-5-11-10(8-16-20-11)14(19)17-13-9-15-12-6-3-4-7-18(12)13/h8-9H,2-7H2,1H3,(H,17,19)
• InChIKey: PVDBWEOXXSTMRY-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-propyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-propyl-1,2-oxazole-4-carboxamide
• 别名: 5-propyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.33404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.922242
• LogD (pH = 7.4): 1.556419
• Log P: 1.5854619
• 摩尔折射率: 76.35 cm^3
• 极化性: 27.718786 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: 1.2
• LOG S: -2.23
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4