1-[6-(2H-1,3-benzodioxol-5-yl)-3-(hexylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Chemical Structure Depiction of
1-[6-(2H-1,3-benzodioxol-5-yl)-3-(hexylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
1-[6-(2H-1,3-benzodioxol-5-yl)-3-(hexylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Compound characteristics
| Compound ID: | 4896-5094 |
| Compound Name: | 1-[6-(2H-1,3-benzodioxol-5-yl)-3-(hexylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one |
| Molecular Weight: | 478.57 |
| Molecular Formula: | C25 H26 N4 O4 S |
| Smiles: | CCCCCCSc1nc2c(c3ccccc3N(C(c3ccc4c(c3)OCO4)O2)C(C)=O)nn1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.7112 |
| logD: | 5.7112 |
| logSw: | -5.2982 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 71.755 |
| InChI Key: | YQMYCVMYPQCEAL-DEOSSOPVSA-N |