methyl 4-{3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}benzoate
Chemical Structure Depiction of
methyl 4-{3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}benzoate
methyl 4-{3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}benzoate
Compound characteristics
| Compound ID: | 4896-3650 |
| Compound Name: | methyl 4-{3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}benzoate |
| Molecular Weight: | 406.46 |
| Molecular Formula: | C21 H18 N4 O3 S |
| Smiles: | COC(c1ccc(cc1)C1Nc2ccccc2c2c(nc(nn2)SCC=C)O1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.3791 |
| logD: | 4.3791 |
| logSw: | -4.396 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 73.471 |
| InChI Key: | KPVFHZRVJRXXEF-SFHVURJKSA-N |