2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)propanamide

• ChemBase编号: 96571
• 分子式: C17H14Cl2F3NO2
• 平均质量: 392.1997696
• 单一同位素质量: 391.03536871
• SMILES: N(c1ccc(cc1)OC)C(=O)C(Cc1ccc(cc1Cl)C(F)(F)F)Cl
• Canonical SMILES: COc1ccc(cc1)NC(=O)C(Cc1ccc(cc1Cl)C(F)(F)F)Cl
• InChI: InChI=1S/C17H14Cl2F3NO2/c1-25-13-6-4-12(5-7-13)23-16(24)15(19)8-10-2-3-11(9-14(10)18)17(20,21)22/h2-7,9,15H,8H2,1H3,(H,23,24)
• InChIKey: UBPFJIGGYXKDNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)propanamide
• IUPAC传统名: 2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)propanamide
• 别名: 2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)propanamide

登记号

• MDL号: MFCD01314365
• PubChem SID: 162083220
• PubChem CID: 2781735

理论计算性质

• Acid pKa: 13.799283
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.2976127
• LogD (pH = 7.4): 5.297612
• Log P: 5.2976127
• 摩尔折射率: 92.0288 cm^3
• 极化性: 34.074097 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false