2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-fluorophenyl)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)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)acetamide
Compound characteristics
| Compound ID: | J031-1723 |
| 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)acetamide |
| Molecular Weight: | 440.5 |
| Molecular Formula: | C22 H21 F N4 O3 S |
| Smiles: | C1COc2ccc(cc2OC1)c1nnc(n1C1CC1)SCC(Nc1ccc(cc1)F)=O |
| Stereo: | ACHIRAL |
| logP: | 3.518 |
| logD: | 3.5179 |
| logSw: | -3.831 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 64.18 |
| InChI Key: | VRMIQDUFHCVMAQ-UHFFFAOYSA-N |