1-[3-(butylsulfanyl)-6-(4-ethoxy-3-methoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Chemical Structure Depiction of
1-[3-(butylsulfanyl)-6-(4-ethoxy-3-methoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
1-[3-(butylsulfanyl)-6-(4-ethoxy-3-methoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Compound characteristics
| Compound ID: | F579-0116 |
| Compound Name: | 1-[3-(butylsulfanyl)-6-(4-ethoxy-3-methoxyphenyl)[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: | [H]c1ccc2c(c1)c1c(nc(nn1)SCCCC)OC(c1ccc(c(c1)OC)OCC)N2C(C)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.5821 |
| logD: | 4.5821 |
| logSw: | -4.5677 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 69.48 |
| InChI Key: | CZDRHXJXLDAPPS-DEOSSOPVSA-N |