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

• ChemBase编号: 356711
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: c1(c(c(on1)C)COC)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: COCc1c(C)onc1C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H18N4O3/c1-9-10(8-20-2)13(17-21-9)14(19)16-12-7-15-11-5-3-4-6-18(11)12/h7H,3-6,8H2,1-2H3,(H,16,19)
• InChIKey: IEFUNPTXUMXXGX-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}-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: 4-(methoxymethyl)-5-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.646383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22666855
• LogD (pH = 7.4): 0.84962344
• Log P: 0.8799978
• 摩尔折射率: 78.4201 cm^3
• 极化性: 28.45349 Å^3
• 极化表面积: 82.18 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: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.52
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 4