2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(furan-2-yl)methyl]acetamide
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}-N-[(furan-2-yl)methyl]acetamide
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(furan-2-yl)methyl]acetamide
Compound characteristics
| Compound ID: | J031-0103 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(furan-2-yl)methyl]acetamide |
| Molecular Weight: | 414.48 |
| Molecular Formula: | C20 H22 N4 O4 S |
| Smiles: | CCn1c(c2ccc3c(c2)OCCCO3)nnc1SCC(NCc1ccco1)=O |
| Stereo: | ACHIRAL |
| logP: | 2.7905 |
| logD: | 2.7905 |
| logSw: | -3.2014 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 72.34 |
| InChI Key: | HUQNNSLNSADIIG-UHFFFAOYSA-N |