2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
Chemical Structure Depiction of
2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
Compound characteristics
| Compound ID: | J031-2320 |
| Compound Name: | 2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one |
| Molecular Weight: | 465.53 |
| Molecular Formula: | C24 H23 N3 O5 S |
| Smiles: | C1COc2ccc(cc2OC1)c1nnc(n1C1CC1)SCC(c1ccc2c(c1)OCCO2)=O |
| Stereo: | ACHIRAL |
| logP: | 2.9131 |
| logD: | 2.9131 |
| logSw: | -3.3207 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 70.101 |
| InChI Key: | XQPZXWPEGNPTJK-UHFFFAOYSA-N |