Table 6.
Molecular properties of compounds 3-4(a-d) and 5-6(a-h).
| Comp. | MW | cLogp | FC | TPSA | MR | NHA | NHD | NRB | NV5R |
|---|---|---|---|---|---|---|---|---|---|
| 3a | 310.28 | 2.84 | 0.06 | 64.23 | 85.85 | 4 | 1 | 1 | 0 |
| 3b | 322.31 | 1.88 | 0.11 | 73.46 | 92.39 | 4 | 1 | 2 | 0 |
| 3c | 306.32 | 2.69 | 0.11 | 64.23 | 90.86 | 3 | 1 | 1 | 0 |
| 3d | 292.29 | 2.72 | 0.06 | 64.23 | 85.89 | 3 | 1 | 1 | 0 |
| 4a | 372.78 | 3.53 | 0.16 | 53.23 | 99.78 | 4 | 0 | 4 | 0 |
| 4b | 384.81 | 2.56 | 0.20 | 62.46 | 106.31 | 4 | 0 | 5 | 0 |
| 4c | 368.81 | 3.38 | 0.20 | 53.23 | 104.78 | 3 | 0 | 4 | 0 |
| 4d | 354.79 | 3.42 | 0.16 | 53.23 | 99.82 | 3 | 0 | 4 | 0 |
| 5a | 466.48 | 3.67 | 0.22 | 123.48 | 135.28 | 7 | 1 | 5 | 1 |
| 5b | 478.52 | 2.33 | 0.25 | 132.71 | 141.81 | 7 | 1 | 6 | 2 |
| 5c | 462.52 | 3.51 | 0.25 | 123.48 | 140.29 | 6 | 1 | 5 | 1 |
| 5d | 448.49 | 3.30 | 0.22 | 123.48 | 135.32 | 6 | 1 | 5 | 1 |
| 5e | 452.46 | 3.05 | 0.18 | 123.48 | 130.47 | 7 | 1 | 5 | 1 |
| 5f | 464.49 | 2.12 | 0.22 | 132.71 | 137.01 | 7 | 1 | 6 | 2 |
| 5g | 448.49 | 2.89 | 0.22 | 123.48 | 135.48 | 6 | 1 | 5 | 1 |
| 5h | 434.47 | 2.95 | 0.18 | 123.48 | 130.51 | 6 | 1 | 5 | 1 |
| 6a | 472.49 | 4.62 | 0.19 | 50.48 | 140.02 | 4 | 0 | 3 | 2 |
| 6b | 484.52 | 3.65 | 0.21 | 59.71 | 146.55 | 4 | 0 | 4 | 2 |
| 6c | 468.52 | 4.45 | 0.21 | 50.48 | 145.03 | 3 | 0 | 3 | 2 |
| 6d | 454.50 | 4.25 | 0.19 | 50.48 | 140.06 | 3 | 0 | 0 | 2 |
| 6e | 484.52 | 4.32 | 0.21 | 59.71 | 146.55 | 4 | 0 | 4 | 3 |
| 6f | 496.56 | 3.63 | 0.24 | 68.94 | 153.09 | 4 | 0 | 5 | 2 |
| 6g | 480.56 | 4.15 | 0.24 | 59.71 | 151.56 | 3 | 0 | 4 | 1 |
| 6h | 466.53 | 3.95 | 0.21 | 59.71 | 146.60 | 3 | 0 | 4 | 1 |
MW: molecular weight (g/mol); cLogp; Calculated octanol/water partition Coefficient; FC: Fraction Csp3 TPSA: Topological Polar Surface Area; MR: Molar Refractivity; NHA: Number of Hydrogen Acceptor; NHD: Number of Hydrogen Donor; NRB: Number of Rotatable Bonds; NV: Number of Violation of 5 Rules.