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

• ChemBase编号: 598896
• 分子式: C15H14N4O4
• 平均质量: 314.29606
• 单一同位素质量: 314.10150495
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C15H14N4O4/c1-21-9-14-17-13(19-23-14)8-16-15(20)11-7-12(22-18-11)10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,16,20)
• InChIKey: HWFVVTHLSWRTCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.348254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.364455
• LogD (pH = 7.4): 1.3644506
• Log P: 1.364455
• 摩尔折射率: 81.7503 cm^3
• 极化性: 31.081911 Å^3
• 极化表面积: 103.28 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: 7
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.94
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6