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

• ChemBase编号: 362569
• 分子式: C15H14N4O4
• 平均质量: 314.29606
• 单一同位素质量: 314.10150495
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C15H14N4O4/c20-12(8-19-13(21)7-17-15(19)22)16-6-11-9-23-14(18-11)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,16,20)(H,17,22)
• InChIKey: FPDKVUYBDCZATL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.5829735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5592223
• LogD (pH = 7.4): -0.5592491
• Log P: -0.559221
• 摩尔折射率: 88.6477 cm^3
• 极化性: 30.609503 Å^3
• 极化表面积: 104.54 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: 2
• Log P: -0.38
• LOG S: -2.48
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5