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

• ChemBase编号: 625278
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: n1c(onc1Cc1cc(OC)ccc1)CC1NC(=O)CC1
• Canonical SMILES: COc1cccc(c1)Cc1noc(n1)CC1CCC(=O)N1
• InChI: InChI=1S/C15H17N3O3/c1-20-12-4-2-3-10(7-12)8-13-17-15(21-18-13)9-11-5-6-14(19)16-11/h2-4,7,11H,5-6,8-9H2,1H3,(H,16,19)
• InChIKey: LUCWGZVRONYMKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.327253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5240675
• LogD (pH = 7.4): 1.524067
• Log P: 1.5240675
• 摩尔折射率: 76.9927 cm^3
• 极化性: 29.037832 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.79
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5