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

• ChemBase编号: 369780
• 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)NCCc1nc(on1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H16N4O3/c25-19(16-13-17(26-23-16)14-7-3-1-4-8-14)21-12-11-18-22-20(27-24-18)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,21,25)
• InChIKey: OQSMKGHFWUQSLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.74516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6281447
• LogD (pH = 7.4): 3.628143
• Log P: 3.6281447
• 摩尔折射率: 110.6572 cm^3
• 极化性: 38.77146 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.12
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6