4-{7-acetyl-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-2-ethoxyphenyl acetate
Chemical Structure Depiction of
4-{7-acetyl-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-2-ethoxyphenyl acetate
4-{7-acetyl-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-2-ethoxyphenyl acetate
Compound characteristics
| Compound ID: | 4896-4651 |
| Compound Name: | 4-{7-acetyl-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-2-ethoxyphenyl acetate |
| Molecular Weight: | 492.55 |
| Molecular Formula: | C25 H24 N4 O5 S |
| Smiles: | CCOc1cc(ccc1OC(C)=O)C1N(C(C)=O)c2ccccc2c2c(nc(nn2)SCC=C)O1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.5371 |
| logD: | 3.5371 |
| logSw: | -3.9027 |
| Hydrogen bond acceptors count: | 11 |
| Polar surface area: | 82.687 |
| InChI Key: | TYYWQKGOAITUAW-DEOSSOPVSA-N |