4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 612251
• 分子式: C13H14N4O2
• 平均质量: 258.27586
• 单一同位素质量: 258.11167571
• SMILES: n1c(C2CN(C(=O)C2)Cc2cnccc2)onc1C
• Canonical SMILES: O=C1CC(CN1Cc1cccnc1)c1onc(n1)C
• InChI: InChI=1S/C13H14N4O2/c1-9-15-13(19-16-9)11-5-12(18)17(8-11)7-10-3-2-4-14-6-10/h2-4,6,11H,5,7-8H2,1H3
• InChIKey: YWPRJXGUDXOCLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20181462
• LogD (pH = 7.4): 0.27363613
• Log P: 0.27465302
• 摩尔折射率: 68.7917 cm^3
• 极化性: 25.631847 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.8
• LOG S: -0.41
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3