ethyl 4-[5-(3-{[(4-methylphenyl)methyl]sulfanyl}-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)furan-2-yl]benzoate
Chemical Structure Depiction of
ethyl 4-[5-(3-{[(4-methylphenyl)methyl]sulfanyl}-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)furan-2-yl]benzoate
ethyl 4-[5-(3-{[(4-methylphenyl)methyl]sulfanyl}-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)furan-2-yl]benzoate
Compound characteristics
| Compound ID: | 4896-4319 |
| Compound Name: | ethyl 4-[5-(3-{[(4-methylphenyl)methyl]sulfanyl}-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)furan-2-yl]benzoate |
| Molecular Weight: | 550.64 |
| Molecular Formula: | C31 H26 N4 O4 S |
| Smiles: | CCOC(c1ccc(cc1)c1ccc(C2Nc3ccccc3c3c(nc(nn3)SCc3ccc(C)cc3)O2)o1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 7.0299 |
| logD: | 7.0299 |
| logSw: | -5.6824 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 81.179 |
| InChI Key: | HYRRBLTURALVMM-NDEPHWFRSA-N |