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

• ChemBase编号: 506893
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(on1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H20N4O3/c23-17-9-13(11-22(17)14-6-7-14)18(24)19-10-15-20-16(25-21-15)8-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,19,24)
• InChIKey: ZRICFATYICDPIN-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-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-cyclopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.702189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99233395
• LogD (pH = 7.4): 0.99233204
• Log P: 0.992334
• 摩尔折射率: 91.0726 cm^3
• 极化性: 34.37556 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: 0.01
• LOG S: -3.0
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6