1-{3-[(2-methylpropyl)sulfanyl]-6-phenyl[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one
Chemical Structure Depiction of
1-{3-[(2-methylpropyl)sulfanyl]-6-phenyl[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one
1-{3-[(2-methylpropyl)sulfanyl]-6-phenyl[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one
Compound characteristics
| Compound ID: | F579-0858 |
| Compound Name: | 1-{3-[(2-methylpropyl)sulfanyl]-6-phenyl[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one |
| Molecular Weight: | 406.51 |
| Molecular Formula: | C22 H22 N4 O2 S |
| Smiles: | [H]c1ccc2c(c1)c1c(nc(nn1)SCC(C)C)OC(c1ccccc1)N2C(C)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.3866 |
| logD: | 4.3866 |
| logSw: | -4.4258 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 54.639 |
| InChI Key: | PKJBRMIXGQKIAZ-NRFANRHFSA-N |