6-tert-butyl-3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-1,2,3,4-tetrahydropyridine-2,4-dione

• ChemBase编号: 85274
• 分子式: C21H18Cl3NO2
• 平均质量: 422.73212
• 单一同位素质量: 421.04031186
• SMILES: N1(c2ccc(cc2)Cl)C(=O)C(c2ccccc2)(Cl)C(=O)C(=C1C(C)(C)C)Cl
• Canonical SMILES: Clc1ccc(cc1)N1C(=C(Cl)C(=O)C(C1=O)(Cl)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C21H18Cl3NO2/c1-20(2,3)17-16(23)18(26)21(24,13-7-5-4-6-8-13)19(27)25(17)15-11-9-14(22)10-12-15/h4-12H,1-3H3
• InChIKey: DJKWFDAABPEIBS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01313168
• PubChem SID: 162072390
• PubChem CID: 2795263

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.2217317
• LogD (pH = 7.4): 6.2217317
• Log P: 6.2217317
• 摩尔折射率: 110.0716 cm^3
• 极化性: 42.34816 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