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

• ChemBase编号: 461712
• 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)NCc1noc(c1)c1ccc(cc1)C
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCc1noc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C16H16N4O4/c1-9-2-4-10(5-3-9)13-6-11(20-24-13)8-17-14(21)7-12-15(22)19-16(23)18-12/h2-6,12H,7-8H2,1H3,(H,17,21)(H2,18,19,22,23)
• InChIKey: YREPWDXSQLRDLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.619212
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.1445704
• LogD (pH = 7.4): 0.14201975
• Log P: 0.1446036
• 摩尔折射率: 83.8816 cm^3
• 极化性: 33.016304 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: -0.57
• LOG S: -2.42
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 5