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

• ChemBase编号: 763313
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c(onc1CCN1C(=O)CCC1)Cc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)Cc1onc(n1)CCN1CCCC1=O)C
• InChI: InChI=1S/C17H21N3O2/c1-12-5-6-13(2)14(10-12)11-16-18-15(19-22-16)7-9-20-8-3-4-17(20)21/h5-6,10H,3-4,7-9,11H2,1-2H3
• InChIKey: VJMUZGUSPMEWDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{5-[(2,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{5-[(2,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl}ethyl)pyrrolidin-2-one
• 别名: 1-{2-[5-(2,5-dimethylbenzyl)-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): 2.8946419
• LogD (pH = 7.4): 2.8946419
• Log P: 2.8946419
• 摩尔折射率: 85.8384 cm^3
• 极化性: 31.854872 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: 1.84
• LOG S: -2.95
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5