2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methylpropyl)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-(2-methylpropyl)acetamide
2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methylpropyl)acetamide
Compound characteristics
| Compound ID: | J031-2275 |
| Compound Name: | 2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methylpropyl)acetamide |
| Molecular Weight: | 402.51 |
| Molecular Formula: | C20 H26 N4 O3 S |
| Smiles: | CC(C)CNC(CSc1nnc(c2ccc3c(c2)OCCCO3)n1C1CC1)=O |
| Stereo: | ACHIRAL |
| logP: | 2.6604 |
| logD: | 2.6604 |
| logSw: | -3.0088 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 65.774 |
| InChI Key: | CDBUWVYIOIICPU-UHFFFAOYSA-N |