2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-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-(pyrrolidin-1-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-(pyrrolidin-1-yl)ethan-1-one
Compound characteristics
| Compound ID: | J031-0019 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one |
| Molecular Weight: | 374.46 |
| Molecular Formula: | C18 H22 N4 O3 S |
| Smiles: | Cn1c(c2ccc3c(c2)OCCCO3)nnc1SCC(N1CCCC1)=O |
| Stereo: | ACHIRAL |
| logP: | 1.788 |
| logD: | 1.7879 |
| logSw: | -2.4013 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 57.963 |
| InChI Key: | JQAHCVJYOCKLIY-UHFFFAOYSA-N |