1-(2-methylpropyl)-5-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 593175
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(noc1CNC(=O)C1CN(C(=O)C1)CC(C)C)c1ccccc1
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H22N4O3/c1-12(2)10-22-11-14(8-16(22)23)18(24)19-9-15-20-17(21-25-15)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,19,24)
• InChIKey: WCFRHEKZZNLEKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-5-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-5-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxamide
• 别名: 1-isobutyl-5-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.868034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8176659
• LogD (pH = 7.4): 1.8176647
• Log P: 1.817666
• 摩尔折射率: 103.6704 cm^3
• 极化性: 35.836815 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: 2.49
• LOG S: -3.82
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6