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

• ChemBase编号: 732666
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(cc(no1)C(C)C)C(=O)NCc1nc(on1)c1ccccc1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N4O3/c1-10(2)12-8-13(22-19-12)15(21)17-9-14-18-16(23-20-14)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,17,21)
• InChIKey: QWVPBGGOBDPROF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.110204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7796547
• LogD (pH = 7.4): 2.779579
• Log P: 2.7796562
• 摩尔折射率: 94.9865 cm^3
• 极化性: 31.462234 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: 1.74
• LOG S: -2.96
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5