2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)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-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)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-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide
Compound characteristics
| Compound ID: | J031-0172 |
| 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-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide |
| Molecular Weight: | 494.61 |
| Molecular Formula: | C26 H30 N4 O4 S |
| Smiles: | CC(C)n1c(c2ccc3c(c2)OCCCO3)nnc1SCC(NCc1ccc2c(CC(C)O2)c1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.7514 |
| logD: | 3.7514 |
| logSw: | -3.9151 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 73.343 |
| InChI Key: | QJEJBQUASKLTGA-QGZVFWFLSA-N |