2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 318598
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)CC(NC(=O)Cc2nonc2C)C1)CCc1ccccc1
• Canonical SMILES: O=C(Cc1nonc1C)NC1CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C17H20N4O3/c1-12-15(20-24-19-12)10-16(22)18-14-9-17(23)21(11-14)8-7-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H,18,22)
• InChIKey: UCWYJBJDVUDIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
• 别名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.875322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39057532
• LogD (pH = 7.4): 0.39057532
• Log P: 0.39057535
• 摩尔折射率: 88.143 cm^3
• 极化性: 33.26702 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.46
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6