2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methylpropyl)acetamide
Chemical Structure Depiction of
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methylpropyl)acetamide
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methylpropyl)acetamide
Compound characteristics
| Compound ID: | J031-2305 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methylpropyl)acetamide |
| Molecular Weight: | 438.55 |
| Molecular Formula: | C23 H26 N4 O3 S |
| Smiles: | CC(C)CNC(CSc1nnc(c2ccc3c(c2)OCCCO3)n1c1ccccc1)=O |
| Stereo: | ACHIRAL |
| logP: | 3.3666 |
| logD: | 3.3666 |
| logSw: | -3.7322 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 65.61 |
| InChI Key: | BXWVWZTYNIEJNQ-UHFFFAOYSA-N |