2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(morpholin-4-yl)ethan-1-one
Chemical Structure Depiction of
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(morpholin-4-yl)ethan-1-one
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(morpholin-4-yl)ethan-1-one
Compound characteristics
| Compound ID: | J031-0101 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-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: | CCn1c(c2ccc3c(c2)OCCCO3)nnc1SCC(N1CCOCC1)=O |
| Stereo: | ACHIRAL |
| logP: | 1.4628 |
| logD: | 1.4627 |
| logSw: | -2.2079 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 64.421 |
| InChI Key: | XQHMYAULWLJKLF-UHFFFAOYSA-N |