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

• ChemBase编号: 771450
• 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)Cc2cnccc2)onc1CSC
• Canonical SMILES: CSCc1noc(n1)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C14H16N4O2S/c1-21-9-12-16-14(20-17-12)11-5-13(19)18(8-11)7-10-3-2-4-15-6-10/h2-4,6,11H,5,7-9H2,1H3
• InChIKey: MFADAMMCKMCWHB-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-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-{3-[(methylthio)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): 0.7535395
• LogD (pH = 7.4): 0.825361
• Log P: 0.82637787
• 摩尔折射率: 81.2719 cm^3
• 极化性: 30.604643 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