N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 619091
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NC(c1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)C(NC(=O)c1ccc2n(c1)ccn2)C
• InChI: InChI=1S/C15H16N4O2/c1-3-12-8-13(21-18-12)10(2)17-15(20)11-4-5-14-16-6-7-19(14)9-11/h4-10H,3H2,1-2H3,(H,17,20)
• InChIKey: VYVUBZWXDGFBDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[1-(3-ethylisoxazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.047182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46070877
• LogD (pH = 7.4): 1.0666194
• Log P: 1.0913664
• 摩尔折射率: 79.4808 cm^3
• 极化性: 29.010563 Å^3
• 极化表面积: 72.43 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: 1.33
• LOG S: -2.41
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4