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

• ChemBase编号: 393701
• 分子式: C12H13N3O2S
• 平均质量: 263.31552
• 单一同位素质量: 263.07284767
• SMILES: n1c(c2cscc2)onc1CCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCc1noc(n1)c1cscc1
• InChI: InChI=1S/C12H13N3O2S/c16-11-2-1-5-15(11)6-3-10-13-12(17-14-10)9-4-7-18-8-9/h4,7-8H,1-3,5-6H2
• InChIKey: KYRKRTWKCWKXMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.669751
• LogD (pH = 7.4): 1.669751
• Log P: 1.669751
• 摩尔折射率: 78.8008 cm^3
• 极化性: 25.973558 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -1.84
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4