N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 705474
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: C1(=O)N(CCC1C(=O)NCCOc1nonc1C)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCCOc1nonc1C
• InChI: InChI=1S/C16H18N4O4/c1-11-15(19-24-18-11)23-10-8-17-14(21)13-7-9-20(16(13)22)12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,21)
• InChIKey: HOOLFJVTXRBQAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1077175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41216013
• LogD (pH = 7.4): 0.4121593
• Log P: 0.41216013
• 摩尔折射率: 85.7706 cm^3
• 极化性: 32.1486 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.93
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6