N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{[5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Chemical Structure Depiction of
N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{[5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{[5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Compound characteristics
| Compound ID: | J031-1479 |
| Compound Name: | N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{[5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide |
| Molecular Weight: | 449.53 |
| Molecular Formula: | C23 H23 N5 O3 S |
| Smiles: | Cn1c(c2c[nH]c3ccccc23)nnc1SCC(NCc1ccc2c(c1)OCCCO2)=O |
| Stereo: | ACHIRAL |
| logP: | 2.5482 |
| logD: | 2.5482 |
| logSw: | -3.0191 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 75.547 |
| InChI Key: | BJJWEMJZJSWRGN-UHFFFAOYSA-N |