Use of the hydrophobic substituent constant in a comparative molecular field analysis (CoMFA) on a set of anilides inhibiting the Hill reaction was written by Greco, G.;Novellino, E.;Pellecchia, M.;Silipo, C.;Vittoria, A.. And the article was included in SAR and QSAR in Environmental Research in 1993.Formula: C14H19Cl2NO The following contents are mentioned in the article:
The activity of a set of anilide inhibitors of the Hill reaction was modeled using the traditional Hansch approach and Comparative Mol. Field Anal. (CoMFA). In the “best” Hansch model the most relevant parameters were the hydrophobic constants associated to substituents at the 3- and 4-positions of the benzene ring (π3 and π4) and the B1 Verloop’s parameter describing the “min. width” of the substituent attached to the carbonyl. Successively, a combined “Hansch-CoMFA” anal. was performed using as descriptors the steric field of the acyl substituents in conjunction with the π3 and π4 constants multiplied by proper weighting factors. The results of this latter type of anal. were significantly better than those obtained through the traditional Hansch approach. The predictive ability of the “Hansch-CoMFA” model was further tested by predicting the activity of a large number of anilides not included in the training set. The residuals of such predictions indicated that the Hansch-CoMFA model was characterized by higher predictive ability and confirmed the efficiency of such a 3D-QSAR method in handling shape-dependent factors. This study involved multiple reactions and reactants, such as N-(3,4-Dichlorophenyl)octanamide (cas: 730-25-6Formula: C14H19Cl2NO).
N-(3,4-Dichlorophenyl)octanamide (cas: 730-25-6) belongs to amides. Amides are pervasive in nature and technology. Proteins and important plastics like Nylons, Aramid, Twaron, and Kevlar are polymers whose units are connected by amide groups (polyamides); these linkages are easily formed, confer structural rigidity, and resist hydrolysis. Amides are not in general accessible by the direct condensation of amines with carboxylic acids for two reasons: first, both components are readily deactivated by a transfer of a proton from the acid to the amine and second, the hydroxy unit on the carbonyl of the acid is a relatively poor leaving group. Nevertheless, the formation of five- and six-membered rings is often surprisingly simple provided that other factors can be brought into play to assist in the condensation.Formula: C14H19Cl2NO
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics