2-{[4-ethyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methylphenyl)acetamide
Chemical Structure Depiction of
2-{[4-ethyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methylphenyl)acetamide
2-{[4-ethyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methylphenyl)acetamide
Compound characteristics
| Compound ID: | J031-1785 |
| Compound Name: | 2-{[4-ethyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methylphenyl)acetamide |
| Molecular Weight: | 438.55 |
| Molecular Formula: | C23 H26 N4 O3 S |
| Smiles: | CCn1c(c2cc3c(cc2C)OCCCO3)nnc1SCC(Nc1ccc(C)cc1)=O |
| Stereo: | ACHIRAL |
| logP: | 3.8755 |
| logD: | 3.8755 |
| logSw: | -3.8035 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 63.269 |
| InChI Key: | IMJQLGYVOHFGJN-UHFFFAOYSA-N |