N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 786436
• 分子式: C19H15ClN4O2
• 平均质量: 366.801
• 单一同位素质量: 366.08835342
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCc1cc(no1)c1c(Cl)cccc1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NCc1onc(c1)c1ccccc1Cl
• InChI: InChI=1S/C19H15ClN4O2/c1-12-10-24-11-13(6-7-18(24)22-12)19(25)21-9-14-8-17(23-26-14)15-4-2-3-5-16(15)20/h2-8,10-11H,9H2,1H3,(H,21,25)
• InChIKey: BFUAKDGOBXQIKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-{[3-(2-chlorophenyl)isoxazol-5-yl]methyl}-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.927312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9560549
• LogD (pH = 7.4): 2.5904164
• Log P: 2.611376
• 摩尔折射率: 100.0041 cm^3
• 极化性: 38.137688 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: 2.53
• LOG S: -4.04
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4