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

• ChemBase编号: 510920
• 分子式: C14H14N6O4
• 平均质量: 330.29876
• 单一同位素质量: 330.10765296
• SMILES: n1c(noc1CN(C(=O)CC1C(=O)NC(=O)N1)C)c1ncccc1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C14H14N6O4/c1-20(11(21)6-9-13(22)18-14(23)16-9)7-10-17-12(19-24-10)8-4-2-3-5-15-8/h2-5,9H,6-7H2,1H3,(H2,16,18,22,23)
• InChIKey: WSEPUZQPJLLNLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -1.57
• LOG S: -1.58
• 极化表面积: 130.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 2

JChem

• 摩尔折射率: 90.6289 cm^3
• 极化性: 30.78634 Å^3
• 极化表面积: 130.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.6167
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4983564
• LogD (pH = 7.4): -0.50092965
• Log P: -0.49832347