N,1-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-imidazole-5-carboxamide

• ChemBase编号: 394362
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccccc2)C)n(cnc1)C
• Canonical SMILES: CN(C(=O)c1cncn1C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C15H15N5O2/c1-19(15(21)12-8-16-10-20(12)2)9-13-17-14(18-22-13)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3
• InChIKey: IFELZCDLXGLUQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0927742
• LogD (pH = 7.4): 1.2135538
• Log P: 1.2154741
• 摩尔折射率: 92.6256 cm^3
• 极化性: 30.428886 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 1.15
• LOG S: -2.35
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4