2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-fluorophenyl)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-(4-fluorophenyl)acetamide
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-fluorophenyl)acetamide
Compound characteristics
| Compound ID: | J031-0116 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-fluorophenyl)acetamide |
| Molecular Weight: | 428.48 |
| Molecular Formula: | C21 H21 F N4 O3 S |
| Smiles: | CCn1c(c2ccc3c(c2)OCCCO3)nnc1SCC(Nc1ccc(cc1)F)=O |
| Stereo: | ACHIRAL |
| logP: | 3.3877 |
| logD: | 3.3875 |
| logSw: | -3.7788 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 63.269 |
| InChI Key: | SJNITWBHQDECJU-UHFFFAOYSA-N |