2-(2,4-dioxoimidazolidin-1-yl)-N-{[(2-fluoro-4-methylphenyl)carbamoyl]methyl}acetamide

• ChemBase编号: 642724
• 分子式: C14H15FN4O4
• 平均质量: 322.2917032
• 单一同位素质量: 322.1077332
• SMILES: C1(=O)NC(=O)CN1CC(=O)NCC(=O)Nc1c(cc(cc1)C)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)CNC(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C14H15FN4O4/c1-8-2-3-10(9(15)4-8)17-11(20)5-16-12(21)6-19-7-13(22)18-14(19)23/h2-4H,5-7H2,1H3,(H,16,21)(H,17,20)(H,18,22,23)
• InChIKey: YZECXWRRCOVVOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxoimidazolidin-1-yl)-N-{[(2-fluoro-4-methylphenyl)carbamoyl]methyl}acetamide
• IUPAC传统名: 2-(2,4-dioxoimidazolidin-1-yl)-N-{[(2-fluoro-4-methylphenyl)carbamoyl]methyl}acetamide
• 别名: N~2~-[(2,4-dioxoimidazolidin-1-yl)acetyl]-N~1~-(2-fluoro-4-methylphenyl)glycinamide

理论计算性质

JChem

• Acid pKa: 9.610668
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.76345235
• LogD (pH = 7.4): -0.7660514
• Log P: -0.7634191
• 摩尔折射率: 78.3658 cm^3
• 极化性: 28.984472 Å^3
• 极化表面积: 107.61 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: 4
• 质子供体: 3
• Log P: -0.7
• LOG S: -2.26
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 5