N-{2-[2-(2,5-dioxoimidazolidin-4-yl)acetamido]-4-methylphenyl}benzamide

• ChemBase编号: 746073
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: N1C(=O)NC(C1=O)CC(=O)Nc1c(NC(=O)c2ccccc2)ccc(c1)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1NC(=O)c1ccccc1)CC1NC(=O)NC1=O
• InChI: InChI=1S/C19H18N4O4/c1-11-7-8-13(21-17(25)12-5-3-2-4-6-12)14(9-11)20-16(24)10-15-18(26)23-19(27)22-15/h2-9,15H,10H2,1H3,(H,20,24)(H,21,25)(H2,22,23,26,27)
• InChIKey: VUIUSWHVPLIOHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2,5-dioxoimidazolidin-4-yl)acetamido]-4-methylphenyl}benzamide
• IUPAC传统名: N-{2-[2-(2,5-dioxoimidazolidin-4-yl)acetamido]-4-methylphenyl}benzamide
• 别名: N-(2-{[(2,5-dioxoimidazolidin-4-yl)acetyl]amino}-4-methylphenyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.623402
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.5163076
• LogD (pH = 7.4): 1.5137808
• Log P: 1.5163399
• 摩尔折射率: 100.4274 cm^3
• 极化性: 36.844753 Å^3
• 极化表面积: 116.4 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: 4
• Log P: 0.41
• LOG S: -2.22
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 5