1-(3,4-dihydro-2H-1-benzopyran-6-yl)-2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
Chemical Structure Depiction of
1-(3,4-dihydro-2H-1-benzopyran-6-yl)-2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
1-(3,4-dihydro-2H-1-benzopyran-6-yl)-2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
Compound characteristics
| Compound ID: | J031-0254 |
| Compound Name: | 1-(3,4-dihydro-2H-1-benzopyran-6-yl)-2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one |
| Molecular Weight: | 467.54 |
| Molecular Formula: | C24 H25 N3 O5 S |
| Smiles: | Cn1c(c2cc3c(cc2OC)OCCCO3)nnc1SCC(c1ccc2c(CCCO2)c1)=O |
| Stereo: | ACHIRAL |
| logP: | 3.48 |
| logD: | 3.4799 |
| logSw: | -3.8051 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 69.954 |
| InChI Key: | OOOXYIOBWDNHGH-UHFFFAOYSA-N |