2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-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-(propan-2-yl)-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-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(morpholin-4-yl)ethan-1-one
Compound characteristics
| Compound ID: | J031-0184 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(morpholin-4-yl)ethan-1-one |
| Molecular Weight: | 418.51 |
| Molecular Formula: | C20 H26 N4 O4 S |
| Smiles: | CC(C)n1c(c2ccc3c(c2)OCCCO3)nnc1SCC(N1CCOCC1)=O |
| Stereo: | ACHIRAL |
| logP: | 1.7249 |
| logD: | 1.7247 |
| logSw: | -2.2838 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 65.771 |
| InChI Key: | GCDFXQZZONKIJJ-UHFFFAOYSA-N |