2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 853425
• 分子式: C14H14N6O4
• 平均质量: 330.29876
• 单一同位素质量: 330.10765296
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CNC1=O)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C14H14N6O4/c1-19(12(22)8-20-11(21)6-16-14(20)23)7-10-17-13(18-24-10)9-4-2-3-5-15-9/h2-5H,6-8H2,1H3,(H,16,23)
• InChIKey: KRBBYJOZJHJVFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.604791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.628229
• LogD (pH = 7.4): -0.62825555
• Log P: -0.62822866
• 摩尔折射率: 91.0809 cm^3
• 极化性: 30.78634 Å^3
• 极化表面积: 121.53 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: 7
• 质子供体: 1
• Log P: -1.09
• LOG S: -1.99
• 极化表面积: 121.53 Å^2
• 可自由旋转的化学键: 5