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

• ChemBase编号: 645520
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: N1(C(=O)CC(C1)C)CC(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: CC1CC(=O)N(C1)CC(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C12H18N4O3/c1-8-4-11(17)16(5-8)7-12(18)15(3)6-10-14-13-9(2)19-10/h8H,4-7H2,1-3H3
• InChIKey: YSOUREKHQMARJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.427557
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9704236
• LogD (pH = 7.4): -1.9704236
• Log P: -1.9704236
• 摩尔折射率: 68.6323 cm^3
• 极化性: 25.586142 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.73
• LOG S: -1.83
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4