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

• ChemBase编号: 402804
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: N1C(=O)NC(C1=O)CC(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CC1NC(=O)NC1=O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C16H16N4O4/c1-20(14(21)8-13-15(22)18-16(23)17-13)9-11-7-12(19-24-11)10-5-3-2-4-6-10/h2-7,13H,8-9H2,1H3,(H2,17,18,22,23)
• InChIKey: ZSMXXLNVMAYKPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.621026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15920383
• LogD (pH = 7.4): 0.15666358
• Log P: 0.15923671
• 摩尔折射率: 83.8873 cm^3
• 极化性: 33.08886 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: -1.04
• LOG S: -2.02
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5