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

• ChemBase编号: 402431
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: n1c(noc1CCN1C(=O)CCC1)C1COCC1
• Canonical SMILES: O=C1CCCN1CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C12H17N3O3/c16-11-2-1-5-15(11)6-3-10-13-12(14-18-10)9-4-7-17-8-9/h9H,1-8H2
• InChIKey: GNPJKUWHQPKISE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.118863165
• LogD (pH = 7.4): 0.11886321
• Log P: 0.11886321
• 摩尔折射率: 65.0298 cm^3
• 极化性: 24.321018 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: -0.76
• LOG S: -1.69
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4