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

• ChemBase编号: 646065
• 分子式: C11H11N3O2S
• 平均质量: 249.28894
• 单一同位素质量: 249.05719761
• SMILES: n1c(noc1CN1C(=O)CCC1)c1cscc1
• Canonical SMILES: O=C1CCCN1Cc1onc(n1)c1cscc1
• InChI: InChI=1S/C11H11N3O2S/c15-10-2-1-4-14(10)6-9-12-11(13-16-9)8-3-5-17-7-8/h3,5,7H,1-2,4,6H2
• InChIKey: KEAQLOFTPLNDOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one
• 别名: 1-{[3-(3-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4789708
• LogD (pH = 7.4): 1.4789708
• Log P: 1.4789708
• 摩尔折射率: 74.2272 cm^3
• 极化性: 24.140684 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 0.18
• LOG S: -2.48
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3