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

• ChemBase编号: 559669
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: n1c(C2CN(C(=O)C2)Cc2ncccc2)onc1CC
• Canonical SMILES: CCc1noc(n1)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C14H16N4O2/c1-2-12-16-14(20-17-12)10-7-13(19)18(8-10)9-11-5-3-4-6-15-11/h3-6,10H,2,7-9H2,1H3
• InChIKey: RVILJYDZMRSSSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 4-(3-ethyl-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): 1.064944
• LogD (pH = 7.4): 1.0825046
• Log P: 1.0827334
• 摩尔折射率: 72.8964 cm^3
• 极化性: 27.463226 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: -0.26
• LOG S: -0.97
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4