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

• ChemBase编号: 825217
• 分子式: C15H15N5O4
• 平均质量: 329.3107
• 单一同位素质量: 329.11240399
• SMILES: C1(=O)NC(=O)CN1CC(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CN1CC(=O)NC1=O)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C15H15N5O4/c1-19(13(22)9-20-7-11(21)16-15(20)23)8-12-17-14(18-24-12)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,16,21,23)
• InChIKey: AGWUHEFVHXAVCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2183925
• LogD (pH = 7.4): 0.21582542
• Log P: 0.21842533
• 摩尔折射率: 93.6098 cm^3
• 极化性: 31.61452 Å^3
• 极化表面积: 108.64 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: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.05
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5