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

• ChemBase编号: 851188
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC(c1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)C(NC(=O)c1cn2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C16H18N4O2/c1-4-12-7-14(22-19-12)11(3)17-16(21)13-9-20-8-10(2)5-6-15(20)18-13/h5-9,11H,4H2,1-3H3,(H,17,21)
• InChIKey: DVTUNXXAYAFUSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.43697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9815907
• LogD (pH = 7.4): 1.9905229
• Log P: 1.9906381
• 摩尔折射率: 84.15 cm^3
• 极化性: 30.774956 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: 2.15
• LOG S: -3.21
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4