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

• ChemBase编号: 847398
• 分子式: C14H15N5O3
• 平均质量: 301.3006
• 单一同位素质量: 301.11748937
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C14H15N5O3/c1-9-6-19-7-10(3-4-12(19)16-9)14(20)15-5-11-17-13(8-21-2)22-18-11/h3-4,6-7H,5,8H2,1-2H3,(H,15,20)
• InChIKey: YSQYEORNIJKLQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.841345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51804876
• LogD (pH = 7.4): 0.12944189
• Log P: 0.15056981
• 摩尔折射率: 80.1365 cm^3
• 极化性: 28.912413 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: 0.04
• LOG S: -2.74
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5