1-[6-(3,4-dimethoxyphenyl)-3-(pentylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Chemical Structure Depiction of
1-[6-(3,4-dimethoxyphenyl)-3-(pentylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
1-[6-(3,4-dimethoxyphenyl)-3-(pentylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Compound characteristics
| Compound ID: | 4896-4250 |
| Compound Name: | 1-[6-(3,4-dimethoxyphenyl)-3-(pentylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one |
| Molecular Weight: | 480.59 |
| Molecular Formula: | C25 H28 N4 O4 S |
| Smiles: | CCCCCSc1nc2c(c3ccccc3N(C(c3ccc(c(c3)OC)OC)O2)C(C)=O)nn1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.9171 |
| logD: | 4.9171 |
| logSw: | -4.7387 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 69.9 |
| InChI Key: | XVBPNVBOCCCMOM-DEOSSOPVSA-N |