Physiochemical properties of all α-benzyl amino coumarin derivatives (1–24).
| Entry | MWa | LogPb | HBDc | HBAd | TPSAe (Å) | RBf | Lipinski/Veber violation |
|---|---|---|---|---|---|---|---|
| 1 | 335.4 | 3.04 | 1 | 4 | 53.68 | 3 | 0 |
| 2 | 369.84 | 3.62 | 1 | 4 | 53.68 | 3 | 0 |
| 3 | 369.84 | 3.52 | 1 | 4 | 53.68 | 3 | 0 |
| 4 | 349.42 | 3.26 | 1 | 4 | 53.68 | 3 | 0 |
| 5 | 349.42 | 3.26 | 1 | 4 | 53.68 | 3 | 0 |
| 6 | 365.42 | 2.69 | 1 | 5 | 62.91 | 4 | 0 |
| 7 | 391.50 | 3.89 | 1 | 4 | 53.68 | 4 | 0 |
| 8 | 380.39 | 2.08 | 1 | 6 | 99.5 | 4 | 0 |
| 9 | 404.29 | 4.01 | 1 | 4 | 53.68 | 3 | 0 |
| 10 | 414.29 | 3.63 | 1 | 4 | 53.68 | 3 | 0 |
| 11 | 321.37 | 2.381 | 1 | 4 | 53.68 | 3 | 0 |
| 12 | 400.27 | 3.41 | 1 | 4 | 53.68 | 3 | 0 |
| 13 | 355.81 | 3.30 | 1 | 4 | 53.68 | 3 | 0 |
| 14 | 366.37 | 1.85 | 1 | 6 | 99.50 | 4 | 0 |
| 15 | 335.40 | 3.04 | 1 | 4 | 53.68 | 3 | 0 |
| 16 | 351.40 | 2.48 | 1 | 5 | 62.91 | 4 | 0 |
| 17 | 366.67 | 1.85 | 1 | 6 | 99.50 | 4 | 0 |
| 18 | 337.37 | 1.93 | 1 | 5 | 62.91 | 3 | 0 |
| 19 | 416.27 | 2.59 | 1 | 5 | 62.91 | 3 | 0 |
| 20 | 371.81 | 2.48 | 1 | 5 | 62.91 | 3 | 0 |
| 21 | 382.37 | 1.06 | 1 | 7 | 108.73 | 4 | 0 |
| 22 | 351.40 | 2.21 | 1 | 5 | 62.91 | 3 | 0 |
| 23 | 406.26 | 2.96 | 1 | 5 | 62.91 | 3 | 0 |
| 24 | 402.26 | 2.96 | 1 | 5 | 62.91 | 3 | 0 |
| Lipinski/Veber's rules | ≤ 500 | ≤ 5 | ≤ 5 | ≤ 10 | ≤ 140 | ≤ 10 | ≤ 1 |
a
Molecular weight (MW).
b
Logarithm of partition coefficient between n-octanol and water (logP).
c
Number of hydrogen bond donors (HBD).
d
Number of hydrogen bond acceptors (HBA).
e
Topological polar surface area (TPSA).
f
Number of rotatable bonds (RB).