4-phenyl-1-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 536022
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c1(nc(on1)CN1C(=O)CC(C1)c1ccccc1)c1nnccc1
• Canonical SMILES: O=C1CC(CN1Cc1onc(n1)c1cccnn1)c1ccccc1
• InChI: InChI=1S/C17H15N5O2/c23-16-9-13(12-5-2-1-3-6-12)10-22(16)11-15-19-17(21-24-15)14-7-4-8-18-20-14/h1-8,13H,9-11H2
• InChIKey: URZYJQYCOLKFBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-phenyl-1-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one
• 别名: 4-phenyl-1-{[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2972426
• LogD (pH = 7.4): 1.2972443
• Log P: 1.2972444
• 摩尔折射率: 99.0224 cm^3
• 极化性: 33.245113 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.79
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4