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

• ChemBase编号: 607512
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(nc(on1)CC1NC(=O)CC1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1c1noc(n1)CC1CCC(=O)N1)C
• InChI: InChI=1S/C15H17N3O3/c1-9-3-5-12(20-2)11(7-9)15-17-14(21-18-15)8-10-4-6-13(19)16-10/h3,5,7,10H,4,6,8H2,1-2H3,(H,16,19)
• InChIKey: TTYITRHVRBKQOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.874451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0610967
• LogD (pH = 7.4): 2.0610964
• Log P: 2.0610967
• 摩尔折射率: 88.0987 cm^3
• 极化性: 29.709227 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 0.32
• LOG S: -2.88
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4