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

• ChemBase编号: 763457
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: n1c(C2CN(C(=O)C2)Cc2ncccc2)onc1CSC
• Canonical SMILES: CSCc1noc(n1)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C14H16N4O2S/c1-21-9-12-16-14(20-17-12)10-6-13(19)18(7-10)8-11-4-2-3-5-15-11/h2-5,10H,6-9H2,1H3
• InChIKey: KNSOZGIFVRHNTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 4-{3-[(methylthio)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): 0.96769905
• LogD (pH = 7.4): 0.9852596
• Log P: 0.9854884
• 摩尔折射率: 80.7497 cm^3
• 极化性: 30.605465 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.15
• LOG S: -1.3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5