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

• ChemBase编号: 339877
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(on1)CCOC)C(C)(C)C
• Canonical SMILES: COCCc1onc(n1)CNC(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C15H24N4O4/c1-15(2,3)19-9-10(7-13(19)20)14(21)16-8-11-17-12(23-18-11)5-6-22-4/h10H,5-9H2,1-4H3,(H,16,21)
• InChIKey: DLPBPHZAWIMZTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.750561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37313756
• LogD (pH = 7.4): -0.37313926
• Log P: -0.37313747
• 摩尔折射率: 84.0979 cm^3
• 极化性: 31.801788 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.12
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7