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

• ChemBase编号: 821769
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(on1)Cc1ccccc1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-19(2,3)23-12-14(10-17(23)24)18(25)20-11-15-21-16(26-22-15)9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,20,25)
• InChIKey: XGMXTIZOOWBJEQ-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-tert-butyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-tert-butyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.854724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4717692
• LogD (pH = 7.4): 1.4717679
• Log P: 1.4717693
• 摩尔折射率: 97.667 cm^3
• 极化性: 36.926086 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: 0.87
• LOG S: -2.54
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6