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

• ChemBase编号: 617669
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: N1(C(=O)CC(C1)c1ccccc1)Cc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C15H17N3O3/c1-20-10-14-16-13(17-21-14)9-18-8-12(7-15(18)19)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
• InChIKey: DGRDLQSOJNQCBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2066087
• LogD (pH = 7.4): 1.2066087
• Log P: 1.2066087
• 摩尔折射率: 77.3547 cm^3
• 极化性: 29.128717 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 0.85
• LOG S: -2.02
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5