2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-propylacetamide
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-propylacetamide
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-propylacetamide
Compound characteristics
| Compound ID: | J031-2179 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-propylacetamide |
| Molecular Weight: | 362.45 |
| Molecular Formula: | C17 H22 N4 O3 S |
| Smiles: | CCCNC(CSc1nnc(c2ccc3c(c2)OCCCO3)n1C)=O |
| Stereo: | ACHIRAL |
| logP: | 1.4923 |
| logD: | 1.4923 |
| logSw: | -2.3658 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 65.789 |
| InChI Key: | DISWNMLATZGBFI-UHFFFAOYSA-N |