4-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 755407
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCCc2ccccc2)nonc1C
• Canonical SMILES: O=C(c1nonc1C)NC1CN(C(=O)C1)CCCc1ccccc1
• InChI: InChI=1S/C17H20N4O3/c1-12-16(20-24-19-12)17(23)18-14-10-15(22)21(11-14)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3,(H,18,23)
• InChIKey: PYMXSZCEMHUQEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85497844
• LogD (pH = 7.4): 0.8549636
• Log P: 0.8549786
• 摩尔折射率: 88.6926 cm^3
• 极化性: 33.071648 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: 2.98
• LOG S: -3.09
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6