methyl 4-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
Chemical Structure Depiction of
methyl 4-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
methyl 4-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
Compound characteristics
| Compound ID: | 4896-1671 |
| Compound Name: | methyl 4-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate |
| Molecular Weight: | 422.5 |
| Molecular Formula: | C22 H22 N4 O3 S |
| Smiles: | CCCCSc1nc2c(c3ccccc3NC(c3ccc(cc3)C(=O)OC)O2)nn1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.1375 |
| logD: | 5.1375 |
| logSw: | -5.0019 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 73.471 |
| InChI Key: | OPYVYNQVWHGERM-IBGZPJMESA-N |