2-{[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(morpholin-4-yl)ethan-1-one
Chemical Structure Depiction of
2-{[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(morpholin-4-yl)ethan-1-one
2-{[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(morpholin-4-yl)ethan-1-one
Compound characteristics
| Compound ID: | J031-1596 |
| Compound Name: | 2-{[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(morpholin-4-yl)ethan-1-one |
| Molecular Weight: | 404.49 |
| Molecular Formula: | C19 H24 N4 O4 S |
| Smiles: | Cc1cc2c(cc1c1nnc(n1C)SCC(N1CCOCC1)=O)OCCCO2 |
| Stereo: | ACHIRAL |
| logP: | 0.9418 |
| logD: | 0.9415 |
| logSw: | -2.0622 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 65.506 |
| InChI Key: | UGRFPBNUNMPKFS-UHFFFAOYSA-N |