2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(4-methylphenyl)methyl]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-[(4-methylphenyl)methyl]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-[(4-methylphenyl)methyl]acetamide
Compound characteristics
| Compound ID: | J031-2239 |
| 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-[(4-methylphenyl)methyl]acetamide |
| Molecular Weight: | 452.57 |
| Molecular Formula: | C24 H28 N4 O3 S |
| Smiles: | CC(C)n1c(c2ccc3c(c2)OCCCO3)nnc1SCC(NCc1ccc(C)cc1)=O |
| Stereo: | ACHIRAL |
| logP: | 3.7255 |
| logD: | 3.7254 |
| logSw: | -3.8644 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 65.942 |
| InChI Key: | XVNHITLIQBKSTM-UHFFFAOYSA-N |