Table 5.
Physicochemical properties of the new coumarin-quinone hybrids
| Properties | DTBSA | DTBSC | DTBSB | DTBSN | |
|---|---|---|---|---|---|
| Molecular weight (g/mol) | 406.47 | 440.92 | 485.37 | 451.47 | |
| No. of heavy atoms | 30 | 31 | 31 | 33 | |
| No. of arom. heavy atoms | 10 | 10 | 10 | 10 | |
| No. of rotatable bonds | 5 | 5 | 5 | 6 | |
| No. of H-Bond acceptors | 5 | 5 | 5 | 7 | |
| No. of H-Bond donors | 1 | 1 | 1 | 1 | |
| Molar refractivity | 118.27 | 123.28 | 125.97 | 127.10 | |
| Total polar surface area Å2 | 88.74 | 88.74 | 88.74 | 134.56 | |
| Solubility | log S (ESOL) | -5.80 | -6.40 | -6.71 | -5.88 |
| log S (Ali) | -7.22 | -7.87 | -7.93 | -8.00 | |
| log S (SILICOS-IT) | -7.04 | -7.62 | -7.81 | -6.38 | |
| Lipophilicity | MLOGP | 3.11 | 3.59 | 3.69 | 2.23 |
| WLOGP | 4.41 | 5.06 | 5.17 | 4.31 | |
| XLOGP3 | 5.59 | 6.22 | 6.28 | 5.42 | |