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

• ChemBase编号: 485619
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: n1c(oc(n1)CNC(=O)C1ON=C(C1)CC)c1ccccc1
• Canonical SMILES: CCC1=NOC(C1)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C15H16N4O3/c1-2-11-8-12(22-19-11)14(20)16-9-13-17-18-15(21-13)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3,(H,16,20)
• InChIKey: SZQSJSNKBBPNEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.162319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0407771
• LogD (pH = 7.4): 1.0430843
• Log P: 1.0431205
• 摩尔折射率: 89.7816 cm^3
• 极化性: 30.538364 Å^3
• 极化表面积: 89.61 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: 0.78
• LOG S: -2.06
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5