1-[3-(butylsulfanyl)-6-(3,4-dimethylphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]propan-1-one
Chemical Structure Depiction of
1-[3-(butylsulfanyl)-6-(3,4-dimethylphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]propan-1-one
1-[3-(butylsulfanyl)-6-(3,4-dimethylphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]propan-1-one
Compound characteristics
| Compound ID: | F579-0027 |
| Compound Name: | 1-[3-(butylsulfanyl)-6-(3,4-dimethylphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]propan-1-one |
| Molecular Weight: | 448.59 |
| Molecular Formula: | C25 H28 N4 O2 S |
| Smiles: | [H]c1ccc2c(c1)c1c(nc(nn1)SCCCC)OC(c1ccc(C)c(C)c1)N2C(CC)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 6.1973 |
| logD: | 6.1973 |
| logSw: | -5.4431 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 53.644 |
| InChI Key: | LQCRHNDZCSBZQB-DEOSSOPVSA-N |