2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(propan-2-yl)acetamide
Chemical Structure Depiction of
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(propan-2-yl)acetamide
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(propan-2-yl)acetamide
Compound characteristics
| Compound ID: | J031-0177 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(propan-2-yl)acetamide |
| Molecular Weight: | 390.5 |
| Molecular Formula: | C19 H26 N4 O3 S |
| Smiles: | CC(C)NC(CSc1nnc(c2ccc3c(c2)OCCCO3)n1C(C)C)=O |
| Stereo: | ACHIRAL |
| logP: | 2.3803 |
| logD: | 2.3803 |
| logSw: | -2.784 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 65.188 |
| InChI Key: | QXDSMBBIWRTREC-UHFFFAOYSA-N |