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

• ChemBase编号: 659360
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: N1(C(=O)CC(C1)c1ccccc1)Cc1oc(nn1)c1cnccc1
• Canonical SMILES: O=C1CC(CN1Cc1nnc(o1)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C18H16N4O2/c23-17-9-15(13-5-2-1-3-6-13)11-22(17)12-16-20-21-18(24-16)14-7-4-8-19-10-14/h1-8,10,15H,9,11-12H2
• InChIKey: ZVSGHJACBUCKSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7244963
• LogD (pH = 7.4): 0.7289634
• Log P: 0.72902066
• 摩尔折射率: 99.5311 cm^3
• 极化性: 34.104023 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.15
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4