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

• ChemBase编号: 418004
• 分子式: C15H14N4O4
• 平均质量: 314.29606
• 单一同位素质量: 314.10150495
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C15H14N4O4/c20-12(6-11-13(21)19-15(22)18-11)16-7-10-8-23-14(17-10)9-4-2-1-3-5-9/h1-5,8,11H,6-7H2,(H,16,20)(H2,18,19,21,22)
• InChIKey: OAQHPNKNMCVWAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.618143
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.3339617
• LogD (pH = 7.4): -0.33651823
• Log P: -0.33392805
• 摩尔折射率: 88.1957 cm^3
• 极化性: 30.609503 Å^3
• 极化表面积: 113.33 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: 5
• 质子供体: 3
• Log P: -0.65
• LOG S: -2.25
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 5