2,6-dimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 343151
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n12c(c(nc1ccc(c2)C)C)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: Cc1ccc2n(c1)c(C(=O)NCc1nnc(o1)c1ccccc1)c(n2)C
• InChI: InChI=1S/C19H17N5O2/c1-12-8-9-15-21-13(2)17(24(15)11-12)18(25)20-10-16-22-23-19(26-16)14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3,(H,20,25)
• InChIKey: IUFVDSZJKOHPAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.577348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0788141
• LogD (pH = 7.4): 1.2006927
• Log P: 1.202508
• 摩尔折射率: 109.3885 cm^3
• 极化性: 36.483593 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.27
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4