Table 1.
Compound code | miLogP | TPSA | n-atoms | MW | n-ON | n-OHNH | n-violation | n-rotb | Volume |
---|---|---|---|---|---|---|---|---|---|
3a | 2.24 | 87.14 | 18 | 244.25 | 6 | 3 | 0 | 4 | 215.51 |
3b | 2.61 | 87.14 | 19 | 258.28 | 6 | 3 | 0 | 5 | 232.31 |
3c | 3.12 | 87.14 | 20 | 272.31 | 6 | 3 | 0 | 6 | 249.11 |
3d | 3.68 | 87.14 | 21 | 286.33 | 6 | 3 | 0 | 7 | 265.91 |
3e | 1.78 | 90.38 | 22 | 299.33 | 7 | 3 | 0 | 4 | 268.10 |
3f | 2.37 | 81.59 | 23 | 313.36 | 7 | 2 | 0 | 4 | 285.04 |
3g | 2.75 | 81.59 | 28 | 327.39 | 7 | 2 | 0 | 5 | 301.84 |
3h | 4.07 | 81.59 | 28 | 375.43 | 7 | 2 | 0 | 5 | 339.88 |
3i | 2.33 | 87.58 | 22 | 300.32 | 7 | 2 | 0 | 4 | 264.68 |
3j | 3.39 | 78.35 | 22 | 298.35 | 6 | 2 | 0 | 4 | 272.49 |
milogP logarithm of partition coefficient of compound between n‐octanol and water; MW molecular weight; n-atoms number of atoms; n‐ON number of hydrogen bond acceptors; n‐OHNH number of hydrogen bonds donors; n-rotb number of rotatable bonds; n-violations number of violations; TPSA topological polar surface area