N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Chemical Structure Depiction of
N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Compound characteristics
| Compound ID: | J031-1395 |
| Compound Name: | N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide |
| Molecular Weight: | 414.48 |
| Molecular Formula: | C20 H22 N4 O4 S |
| Smiles: | CCn1c(c2ccco2)nnc1SCC(NCc1ccc2c(c1)OCCCO2)=O |
| Stereo: | ACHIRAL |
| logP: | 1.9818 |
| logD: | 1.9818 |
| logSw: | -2.5237 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 73.17 |
| InChI Key: | MWUCNZBNOAQQPB-UHFFFAOYSA-N |