N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 672414
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C20H16N4O3/c1-13-22-19(24-26-13)16-9-7-14(8-10-16)12-21-20(25)17-11-18(27-23-17)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,21,25)
• InChIKey: RYZOPELZJKCRJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.683555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4789817
• LogD (pH = 7.4): 3.4789796
• Log P: 3.4789817
• 摩尔折射率: 111.1973 cm^3
• 极化性: 38.68652 Å^3
• 极化表面积: 94.05 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: 2.78
• LOG S: -4.2
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5