2-chloro-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide

• ChemBase编号: 251698
• 分子式: C14H16ClN3O3
• 平均质量: 309.74814
• 单一同位素质量: 309.08801907
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)NN1C(=O)NC(C1=O)(C)CCc1ccccc1
• InChI: InChI=1S/C14H16ClN3O3/c1-14(8-7-10-5-3-2-4-6-10)12(20)18(13(21)16-14)17-11(19)9-15/h2-6H,7-9H2,1H3,(H,16,21)(H,17,19)
• InChIKey: XFJUOGDKSPZMPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
• IUPAC传统名: 2-chloro-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
• 别名: 2-chloro-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide

登记号

• MDL号: MFCD08691103
• PubChem SID: 164307608
• PubChem CID: 16226964

理论计算性质

• Acid pKa: 7.3766212
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5950243
• LogD (pH = 7.4): 1.3365469
• Log P: 1.6000991
• 摩尔折射率: 77.0924 cm^3
• 极化性: 29.87581 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.92

产品相关信息

• 纯度: 95%