2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-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-(propan-2-yl)-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-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydro-2H-1-benzopyran-6-yl)ethan-1-one
Compound characteristics
| Compound ID: | J031-0176 |
| 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}-1-(3,4-dihydro-2H-1-benzopyran-6-yl)ethan-1-one |
| Molecular Weight: | 465.57 |
| Molecular Formula: | C25 H27 N3 O4 S |
| Smiles: | CC(C)n1c(c2ccc3c(c2)OCCCO3)nnc1SCC(c1ccc2c(CCCO2)c1)=O |
| Stereo: | ACHIRAL |
| logP: | 4.5362 |
| logD: | 4.5362 |
| logSw: | -4.4618 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 62.589 |
| InChI Key: | ZJXHCVQXLGNTLW-UHFFFAOYSA-N |