N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(3-methyl-2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 362613
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: N1(C(=O)C(CC1)C)CC(=O)N(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)CN1CCC(C1=O)C)C
• InChI: InChI=1S/C13H20N4O3/c1-4-11-14-10(15-20-11)7-16(3)12(18)8-17-6-5-9(2)13(17)19/h9H,4-8H2,1-3H3
• InChIKey: QUOQXKALXHUXGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.432499
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28720224
• LogD (pH = 7.4): 0.28720227
• Log P: 0.28720227
• 摩尔折射率: 73.2363 cm^3
• 极化性: 27.40917 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: -0.2
• LOG S: -2.38
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5