1-{6-[5-(4-nitrophenyl)furan-2-yl]-3-(pentylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one
Chemical Structure Depiction of
1-{6-[5-(4-nitrophenyl)furan-2-yl]-3-(pentylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one
1-{6-[5-(4-nitrophenyl)furan-2-yl]-3-(pentylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one
Compound characteristics
| Compound ID: | 4896-4287 |
| Compound Name: | 1-{6-[5-(4-nitrophenyl)furan-2-yl]-3-(pentylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one |
| Molecular Weight: | 531.59 |
| Molecular Formula: | C27 H25 N5 O5 S |
| Smiles: | CCCCCSc1nc2c(c3ccccc3N(C(c3ccc(c4ccc(cc4)[N+]([O-])=O)o3)O2)C(C)=O)nn1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 6.3802 |
| logD: | 6.3802 |
| logSw: | -5.49 |
| Hydrogen bond acceptors count: | 12 |
| Polar surface area: | 96.42 |
| InChI Key: | VSFNEOYYHHUPEF-SANMLTNESA-N |