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

• ChemBase编号: 816654
• 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)Cc2ncccc2)onc1C
• Canonical SMILES: O=C1CC(CN1Cc1ccccn1)c1onc(n1)C
• InChI: InChI=1S/C13H14N4O2/c1-9-15-13(19-16-9)10-6-12(18)17(7-10)8-11-4-2-3-5-14-11/h2-5,10H,6-8H2,1H3
• InChIKey: OAMPNZXBDRZKPY-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-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41597414
• LogD (pH = 7.4): 0.43353468
• Log P: 0.43376353
• 摩尔折射率: 68.2695 cm^3
• 极化性: 25.632662 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