1-{6-[5-(3-chloro-2-methylphenyl)furan-2-yl]-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one
Chemical Structure Depiction of
1-{6-[5-(3-chloro-2-methylphenyl)furan-2-yl]-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one
1-{6-[5-(3-chloro-2-methylphenyl)furan-2-yl]-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one
Compound characteristics
| Compound ID: | 4896-4066 |
| Compound Name: | 1-{6-[5-(3-chloro-2-methylphenyl)furan-2-yl]-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one |
| Molecular Weight: | 492.98 |
| Molecular Formula: | C25 H21 Cl N4 O3 S |
| Smiles: | CCSc1nc2c(c3ccccc3N(C(c3ccc(c4cccc(c4C)[Cl])o3)O2)C(C)=O)nn1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.6739 |
| logD: | 5.6739 |
| logSw: | -5.8009 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 63.039 |
| InChI Key: | JJXWPILDOWQHTJ-DEOSSOPVSA-N |