2-chloro-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide

• ChemBase编号: 232436
• 分子式: C12H12ClN3O3
• 平均质量: 281.69498
• 单一同位素质量: 281.05671894
• SMILES: N1(C(=O)C(NC1=O)(c1ccccc1)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)NN1C(=O)NC(C1=O)(C)c1ccccc1
• InChI: InChI=1S/C12H12ClN3O3/c1-12(8-5-3-2-4-6-8)10(18)16(11(19)14-12)15-9(17)7-13/h2-6H,7H2,1H3,(H,14,19)(H,15,17)
• InChIKey: JXOPSLIUHKRPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
• IUPAC传统名: 2-chloro-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
• 别名: 2-Chloro-N-(4-methyl-2,5-dioxo-4-phenyl-imidazolidin-1-yl)-acetamide

登记号

• MDL号: MFCD04621550
• PubChem SID: 164288346
• PubChem CID: 3777620

理论计算性质

• Acid pKa: 7.1710925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8587585
• LogD (pH = 7.4): 0.51309144
• Log P: 0.8668693
• 摩尔折射率: 67.7364 cm^3
• 极化性: 26.223898 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 150 - 152°C
• 疏水性(logP): 0.212

产品相关信息

• 纯度: 95%