Table 2.
Cheminformatic properties of compounds (3a-4k).
| Properties | Mol. weight (g/mol) | No. HBA | No. HBD | Mol. LogP | Mol. PSA (A2) | Stereo centers | Mol. Vol (A3) | Molar refractivity (cm3) | Surface tension (dyne/cm) | Density (g/cm3) | Polarizability (cm3) | Lipinski Rule |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3a | 335.13 | 3 | 3 | 1.41 | 70.35 | 1 | 234.3 | 93.56 | 77.4 | 1.43 | 37.09 | Yes |
| 3b | 357.21 | 3 | 3 | 3.365 | 70.60 | 1 | 399.41 | 99.87 | 57.4 | 1.24 | 39.59 | Yes |
| 3c | 369.09 | 6 | 3 | 2.00 | 81.67 | 1 | 363.31 | 98.39 | 79.5 | 1.51 | 39.0 | Yes |
| 3d | 353.12 | 3 | 3 | 1.47 | 70.35 | 1 | 352.04 | 93.67 | 74.8 | 1.48 | 37.13 | Yes |
| 3e | 415.05 | 3 | 4 | 3.01 | 78.73 | 1 | 363.19 | 95.26 | 84.2 | 1.74 | 37.76 | Yes |
| 3f | 355.13 | 3 | 4 | 2.24 | 78.73 | 1 | 347.25 | 87.67 | 75.2 | 1.53 | 34.74 | Yes |
| 3g | 363.13 | 3 | 4 | 0.75 | 89.55 | 3 | 397.93 | 96.82 | 101.3 | 1.62 | 38.38 | Yes |
| 3h | 366.10 | 5 | 3 | 1.58 | 103.2 | 1 | 361.92 | 93.57 | 89.6 | 1.60 | 37.06 | Yes |
| 3i | 351.12 | 9 | 3 | 1.49 | 77.24 | 1 | 364.27 | 93.90 | 75.3 | 1.47 | 37.22 | Yes |
| 3j | 351.12 | 4 | 3 | 1.60 | 77.45 | 1 | 366.49 | 93.90 | 75.3 | 1.47 | 37.22 | Yes |
| 3k | 351.12 | 4 | 3 | 1.74 | 77.45 | 1 | 366.56 | 93.90 | 75.3 | 1.47 | 37.22 | Yes |
| 4a | 335.13 | 3 | 3 | 1.86 | 69.28 | 1 | 348.41 | 93.56 | 77.4 | 1.43 | 37.09 | Yes |
| 4b | 357.21 | 3 | 3 | 3.97 | 69.53 | 1 | 401.7 | 99.87 | 57.4 | 1.24 | 39.59 | Yes |
| 4c | 369.09 | 3 | 3 | 2.45 | 69.28 | 1 | 365.60 | 98.39 | 79.5 | 1.51 | 39.0 | Yes |
| 4d | 353.12 | 3 | 3 | 1.92 | 69.28 | 1 | 354.32 | 93.67 | 74.8 | 1.48 | 37.13 | Yes |
| 4e | 399.02 | 3 | 3 | 2.93 | 68.84 | 1 | 358.78 | 95.26 | 84.2 | 1.74 | 37.76 | Yes |
| 4f | 339.10 | 3 | 3 | 2.16 | 68.84 | 1 | 342.84 | 87.67 | 75.2 | 1.53 | 34.74 | Yes |
| 4g | 363.13 | 5 | 4 | 1.20 | 88.48 | 3 | 400.23 | 96.82 | 101.3 | 1.62 | 38.38 | Yes |
| 4h | 366.10 | 5 | 3 | 2.02 | 102.2 | 1 | 361.92 | 93.57 | 89.6 | 1.60 | 37.06 | Yes |
| 4i | 351.12 | 4 | 3 | 1.93 | 76.17 | 1 | 366.55 | 93.90 | 75.3 | 1.47 | 37.22 | Yes |
| 4j | 351.12 | 4 | 3 | 2.18 | 76.38 | 1 | 368.85 | 93.90 | 75.3 | 1.47 | 37.22 | Yes |
| 4k | 351.12 | 4 | 3 | 2.05 | 76.38 | 1 | 368.77 | 93.90 | 75.3 | 1.47 | 37.22 | Yes |