6-chloro-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methylimidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 371384
• 分子式: C14H14ClN5O3
• 平均质量: 335.74566
• 单一同位素质量: 335.07851701
• SMILES: n12c(c(nc1ccc(c2)Cl)C)C(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1c(C)nc2n1cc(Cl)cc2
• InChI: InChI=1S/C14H14ClN5O3/c1-8-13(20-6-9(15)3-4-11(20)17-8)14(21)16-5-10-18-12(7-22-2)23-19-10/h3-4,6H,5,7H2,1-2H3,(H,16,21)
• InChIKey: LJWUOEYIBNSDJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methylimidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methylimidazo[1,2-a]pyridine-3-carboxamide
• 别名: 6-chloro-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.48721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52630514
• LogD (pH = 7.4): 0.5895142
• Log P: 0.59038544
• 摩尔折射率: 84.8188 cm^3
• 极化性: 30.87055 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.54
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5