Research Article
Electronic Structure and Physical-Chemistry Property Relationship for Oxazole Derivatives by Ab Initio and DFT Methods
Table 8
QSAR properties for oxazole derivatives.
| | Oxazole derivative | Molecular volume (Å3) | Molecular surface (Å2) | Molecular mass (uma) | Partition coefficient () | Hydratation energy (Kcal/mol) | Polarizability (Å3) |
| | 1 |
635.96
|
408.51
|
218.21
|
0.04
|
−09.57
|
22.29
| | 2 |
820.13
|
505.55
|
293.34
|
0.19
|
−10.81
|
32.55
| | 3 |
1080.09
|
628.77
|
398.48
|
1.69
|
−05.65
|
45.17
| | 4 |
779.16
|
477.05
|
264.29
|
1.41
|
−06.60
|
28.89
| | 5 |
838.19
|
514.71
|
298.36
|
1.02
|
−07.14
|
33.47
| | 6 |
842.66
|
503.32
|
307.31
|
2.51
|
−17.71
|
32.44
| | 7 |
840.60
|
509.19
|
297.32
|
1.03
|
−14.80
|
31.79
| | 8 |
906.05
|
547.44
|
321.34
|
1.85
|
−05.80
|
34.27
| | 9 |
880.91
|
506.41
|
325.37
|
−3.41
|
−07.23
|
35.09
| | 10 |
960.21
|
553.23
|
339.39
|
−3.01
|
−07.91
|
36.93
|
|
|
