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

• ChemBase编号: 541173
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: n1c(onc1CCN1C(=O)CCC1)Cc1sccc1
• Canonical SMILES: O=C1CCCN1CCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C13H15N3O2S/c17-13-4-1-6-16(13)7-5-11-14-12(18-15-11)9-10-3-2-8-19-10/h2-3,8H,1,4-7,9H2
• InChIKey: NIALKNBAULJIEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[5-(2-thienylmethyl)-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): 1.8061255
• LogD (pH = 7.4): 1.8061255
• Log P: 1.8061255
• 摩尔折射率: 72.6459 cm^3
• 极化性: 27.052147 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.88
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5