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

• ChemBase编号: 353438
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1nc(no1)Cc1ccccc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H17N5O2/c1-13-7-8-17-21-15(12-24(17)11-13)19(25)20-10-18-22-16(23-26-18)9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,20,25)
• InChIKey: VRKXMLJDIQMBPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.863317
• LogD (pH = 7.4): 2.8723328
• Log P: 2.8724492
• 摩尔折射率: 98.4827 cm^3
• 极化性: 35.806156 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.72
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5