2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydro-2H-1-benzopyran-6-yl)ethan-1-one
Chemical Structure Depiction of
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydro-2H-1-benzopyran-6-yl)ethan-1-one
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydro-2H-1-benzopyran-6-yl)ethan-1-one
Compound characteristics
| Compound ID: | J031-0010 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydro-2H-1-benzopyran-6-yl)ethan-1-one |
| Molecular Weight: | 437.52 |
| Molecular Formula: | C23 H23 N3 O4 S |
| Smiles: | Cn1c(c2ccc3c(c2)OCCCO3)nnc1SCC(c1ccc2c(CCCO2)c1)=O |
| Stereo: | ACHIRAL |
| logP: | 3.6595 |
| logD: | 3.6595 |
| logSw: | -3.9356 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 62.324 |
| InChI Key: | QBNXGHKELVUPCE-UHFFFAOYSA-N |