1-{3-[(prop-2-en-1-yl)sulfanyl]-6-(2-propoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one
Chemical Structure Depiction of
1-{3-[(prop-2-en-1-yl)sulfanyl]-6-(2-propoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one
1-{3-[(prop-2-en-1-yl)sulfanyl]-6-(2-propoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one
Compound characteristics
| Compound ID: | 4896-4856 |
| Compound Name: | 1-{3-[(prop-2-en-1-yl)sulfanyl]-6-(2-propoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one |
| Molecular Weight: | 448.54 |
| Molecular Formula: | C24 H24 N4 O3 S |
| Smiles: | CCCOc1ccccc1C1N(C(C)=O)c2ccccc2c2c(nc(nn2)SCC=C)O1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.0343 |
| logD: | 5.0343 |
| logSw: | -4.7328 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 62.143 |
| InChI Key: | URRABKAIJCGFKU-QHCPKHFHSA-N |