1-(azepan-1-yl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
Chemical Structure Depiction of
1-(azepan-1-yl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
1-(azepan-1-yl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
Compound characteristics
| Compound ID: | J031-2219 |
| Compound Name: | 1-(azepan-1-yl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one |
| Molecular Weight: | 416.54 |
| Molecular Formula: | C21 H28 N4 O3 S |
| Smiles: | CCn1c(c2ccc3c(c2)OCCCO3)nnc1SCC(N1CCCCCC1)=O |
| Stereo: | ACHIRAL |
| logP: | 3.1174 |
| logD: | 3.1173 |
| logSw: | -3.1747 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 56.843 |
| InChI Key: | XUHLSXLCOFMZHP-UHFFFAOYSA-N |