N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 634572
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C21H18N4O2/c1-15-22-11-12-25(15)19-10-6-5-9-17(19)14-23-21(26)18-13-20(27-24-18)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,23,26)
• InChIKey: PGSHAQNYBMSBSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.717866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0242755
• LogD (pH = 7.4): 2.842288
• Log P: 2.9758868
• 摩尔折射率: 113.1185 cm^3
• 极化性: 40.40457 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.14
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5