2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(4-fluorophenyl)methyl]acetamide
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}-N-[(4-fluorophenyl)methyl]acetamide
2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(4-fluorophenyl)methyl]acetamide
Compound characteristics
Compound ID: | J031-1755 |
Compound Name: | 2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(4-fluorophenyl)methyl]acetamide |
Molecular Weight: | 454.52 |
Molecular Formula: | C23 H23 F N4 O3 S |
Smiles: | C1COc2ccc(cc2OC1)c1nnc(n1C1CC1)SCC(NCc1ccc(cc1)F)=O |
Stereo: | ACHIRAL |
logP: | 3.1993 |
logD: | 3.1993 |
logSw: | -3.3625 |
Hydrogen bond acceptors count: | 7 |
Hydrogen bond donors count: | 1 |
Polar surface area: | 65.502 |
InChI Key: | LRLSRBWXRMYMIJ-UHFFFAOYSA-N |