2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-diethylacetamide
Chemical Structure Depiction of
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-diethylacetamide
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-diethylacetamide
Compound characteristics
| Compound ID: | J031-0064 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-diethylacetamide |
| Molecular Weight: | 376.48 |
| Molecular Formula: | C18 H24 N4 O3 S |
| Smiles: | CCN(CC)C(CSc1nnc(c2ccc3c(c2)OCCCO3)n1C)=O |
| Stereo: | ACHIRAL |
| logP: | 1.8875 |
| logD: | 1.8874 |
| logSw: | -2.4351 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 56.881 |
| InChI Key: | RXSJJSPATKOVOO-UHFFFAOYSA-N |