2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-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-[(3,4-dihydro-2H-1,5-benzodioxepin-7-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-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]acetamide
Compound characteristics
| Compound ID: | J031-0163 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]acetamide |
| Molecular Weight: | 496.58 |
| Molecular Formula: | C25 H28 N4 O5 S |
| Smiles: | CCn1c(c2ccc3c(c2)OCCCO3)nnc1SCC(NCc1ccc2c(c1)OCCCO2)=O |
| Stereo: | ACHIRAL |
| logP: | 2.5615 |
| logD: | 2.5615 |
| logSw: | -2.826 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 80.745 |
| InChI Key: | GPCDWBQHFYLNLK-UHFFFAOYSA-N |