N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 508639
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(noc1Cc1ccccc1)CNC(=O)C1CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H20N4O3/c1-2-21-11-13(9-16(21)22)17(23)18-10-14-19-15(24-20-14)8-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,18,23)
• InChIKey: XQMXNEHQSOZFMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.724154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9063341
• LogD (pH = 7.4): 0.9063323
• Log P: 0.90633416
• 摩尔折射率: 88.61 cm^3
• 极化性: 33.25947 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: 0.18
• LOG S: -3.06
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6