3-chloro-4-(4-methylphenyl)-2,4-dioxo-N-phenylbutanamide

• ChemBase编号: 85121
• 分子式: C17H14ClNO3
• 平均质量: 315.75096
• 单一同位素质量: 315.06622099
• SMILES: N(c1ccccc1)C(=O)C(=O)C(C(=O)c1ccc(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1)C(=O)C(C(=O)C(=O)Nc1ccccc1)Cl
• InChI: InChI=1S/C17H14ClNO3/c1-11-7-9-12(10-8-11)15(20)14(18)16(21)17(22)19-13-5-3-2-4-6-13/h2-10,14H,1H3,(H,19,22)
• InChIKey: UTMQCOBNBZXLNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-(4-methylphenyl)-2,4-dioxo-N-phenylbutanamide
• IUPAC传统名: 3-chloro-4-(4-methylphenyl)-2,4-dioxo-N-phenylbutanamide
• 别名: N1-phenyl-3-chloro-4-(4-methylphenyl)-2,4-dioxobutanamide

登记号

• MDL号: MFCD00277151
• PubChem SID: 162072237
• PubChem CID: 2795144

理论计算性质

• Acid pKa: -3.927098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.243506
• LogD (pH = 7.4): 1.2435029
• Log P: 1.2908922
• 摩尔折射率: 85.8586 cm^3
• 极化性: 32.21344 Å^3
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true