N-[1-(2,5-dimethylphenyl)ethyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 497829
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC(c1c(ccc(c1)C)C)C
• Canonical SMILES: O=C(NC(c1cc(C)ccc1C)C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H19N3O3/c1-9-4-5-10(2)12(6-9)11(3)17-13(19)8-18-14(20)7-16-15(18)21/h4-6,11H,7-8H2,1-3H3,(H,16,21)(H,17,19)
• InChIKey: FBMVEYZVSLFPHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-dimethylphenyl)ethyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[1-(2,5-dimethylphenyl)ethyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[1-(2,5-dimethylphenyl)ethyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.181747
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8360632
• LogD (pH = 7.4): 0.8360562
• Log P: 0.83606327
• 摩尔折射率: 77.8601 cm^3
• 极化性: 29.677025 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -1.94
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4