1-(azepan-1-yl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-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-(propan-2-yl)-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-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
Compound characteristics
| Compound ID: | J031-2250 |
| Compound Name: | 1-(azepan-1-yl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one |
| Molecular Weight: | 430.57 |
| Molecular Formula: | C22 H30 N4 O3 S |
| Smiles: | CC(C)n1c(c2ccc3c(c2)OCCCO3)nnc1SCC(N1CCCCCC1)=O |
| Stereo: | ACHIRAL |
| logP: | 3.3795 |
| logD: | 3.3793 |
| logSw: | -3.6299 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 58.194 |
| InChI Key: | SPLATJDCGSZRKI-UHFFFAOYSA-N |