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

• ChemBase编号: 710562
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: C1(C(=O)N(Cc2nc(on2)C)CC)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)CC(C)C)Cc1noc(n1)C
• InChI: InChI=1S/C15H24N4O3/c1-5-18(9-13-16-11(4)22-17-13)15(21)12-6-14(20)19(8-12)7-10(2)3/h10,12H,5-9H2,1-4H3
• InChIKey: STAFGNDKQYYGEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5596973
• LogD (pH = 7.4): 0.5596974
• Log P: 0.5596974
• 摩尔折射率: 82.529 cm^3
• 极化性: 31.062836 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 1.37
• LOG S: -2.62
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6