1-[6-(3,5-di-tert-butyl-4-hydroxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Chemical Structure Depiction of
1-[6-(3,5-di-tert-butyl-4-hydroxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
1-[6-(3,5-di-tert-butyl-4-hydroxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Compound characteristics
| Compound ID: | 4896-3645 |
| Compound Name: | 1-[6-(3,5-di-tert-butyl-4-hydroxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one |
| Molecular Weight: | 492.64 |
| Molecular Formula: | C27 H32 N4 O3 S |
| Smiles: | CC(N1C(c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)Oc2c(c3ccccc13)nnc(n2)SC)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.7009 |
| logD: | 5.7007 |
| logSw: | -5.333 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 70.118 |
| InChI Key: | XCMPQPRDWOFQEL-DEOSSOPVSA-N |