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

• ChemBase编号: 621115
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: N1(C(=O)CC(C(=O)N(CCc2nc(on2)C)C)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C15H24N4O3/c1-10-16-12(17-22-10)6-7-18(5)14(21)11-8-13(20)19(9-11)15(2,3)4/h11H,6-9H2,1-5H3
• InChIKey: NMUUDXKVFRHDMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09201906
• LogD (pH = 7.4): 0.09201919
• Log P: 0.0920192
• 摩尔折射率: 82.5412 cm^3
• 极化性: 31.06368 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.39
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5