3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-6-(propan-2-yl)-1,2,3,4-tetrahydropyridine-2,4-dione

• ChemBase编号: 85275
• 分子式: C20H16Cl3NO2
• 平均质量: 408.70554
• 单一同位素质量: 407.0246618
• SMILES: N1(c2ccc(cc2)Cl)C(=O)C(c2ccccc2)(C(=O)C(=C1C(C)C)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)N1C(=C(Cl)C(=O)C(C1=O)(Cl)c1ccccc1)C(C)C
• InChI: InChI=1S/C20H16Cl3NO2/c1-12(2)17-16(22)18(25)20(23,13-6-4-3-5-7-13)19(26)24(17)15-10-8-14(21)9-11-15/h3-12H,1-2H3
• InChIKey: JITSQOKWXVCCCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-6-(propan-2-yl)-1,2,3,4-tetrahydropyridine-2,4-dione
• IUPAC传统名: 3,5-dichloro-1-(4-chlorophenyl)-6-isopropyl-3-phenylpyridine-2,4-dione
• 别名: 3,5-dichloro-1-(4-chlorophenyl)-6-isopropyl-3-phenylpyridine-2,4(1H,3H)-dione

登记号

• MDL号: MFCD01313169
• PubChem SID: 162072391
• PubChem CID: 2795264

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.843731
• LogD (pH = 7.4): 5.843731
• Log P: 5.843731
• 摩尔折射率: 105.6735 cm^3
• 极化性: 40.514202 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false