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

• ChemBase编号: 618364
• 分子式: C15H13N5O6
• 平均质量: 359.29362
• 单一同位素质量: 359.08658316
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1nc(on1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H13N5O6/c21-12(6-20-13(22)5-17-15(20)23)16-4-11-18-14(26-19-11)8-1-2-9-10(3-8)25-7-24-9/h1-3H,4-7H2,(H,16,21)(H,17,23)
• InChIKey: LXPPOUNNPSHMSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4155445
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.33006337
• LogD (pH = 7.4): -0.33010358
• Log P: -0.33006284
• 摩尔折射率: 94.3542 cm^3
• 极化性: 32.38184 Å^3
• 极化表面积: 135.89 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: 8
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.43
• 极化表面积: 135.89 Å^2
• 可自由旋转的化学键: 5