1-[3-(butylsulfanyl)-6-{3-[(prop-2-en-1-yl)oxy]phenyl}[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Chemical Structure Depiction of
1-[3-(butylsulfanyl)-6-{3-[(prop-2-en-1-yl)oxy]phenyl}[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
1-[3-(butylsulfanyl)-6-{3-[(prop-2-en-1-yl)oxy]phenyl}[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Compound characteristics
| Compound ID: | 4896-4711 |
| Compound Name: | 1-[3-(butylsulfanyl)-6-{3-[(prop-2-en-1-yl)oxy]phenyl}[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one |
| Molecular Weight: | 462.57 |
| Molecular Formula: | C25 H26 N4 O3 S |
| Smiles: | CCCCSc1nc2c(c3ccccc3N(C(c3cccc(c3)OCC=C)O2)C(C)=O)nn1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.1457 |
| logD: | 5.1457 |
| logSw: | -5.0027 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 62.057 |
| InChI Key: | IXLVCHDGGVVABH-DEOSSOPVSA-N |