methyl 4-[7-acetyl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
Chemical Structure Depiction of
methyl 4-[7-acetyl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
methyl 4-[7-acetyl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
Compound characteristics
| Compound ID: | 4896-3406 |
| Compound Name: | methyl 4-[7-acetyl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate |
| Molecular Weight: | 422.46 |
| Molecular Formula: | C21 H18 N4 O4 S |
| Smiles: | CC(N1C(c2ccc(cc2)C(=O)OC)Oc2c(c3ccccc13)nnc(n2)SC)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.2774 |
| logD: | 3.2774 |
| logSw: | -3.6467 |
| Hydrogen bond acceptors count: | 10 |
| Polar surface area: | 75.813 |
| InChI Key: | VFQXZYHUDJPXGG-IBGZPJMESA-N |