2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methylphenyl)acetamide
Chemical Structure Depiction of
2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methylphenyl)acetamide
2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methylphenyl)acetamide
Compound characteristics
| Compound ID: | J031-0267 |
| Compound Name: | 2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methylphenyl)acetamide |
| Molecular Weight: | 440.52 |
| Molecular Formula: | C22 H24 N4 O4 S |
| Smiles: | Cc1ccc(cc1)NC(CSc1nnc(c2cc3c(cc2OC)OCCCO3)n1C)=O |
| Stereo: | ACHIRAL |
| logP: | 2.9879 |
| logD: | 2.9879 |
| logSw: | -3.4931 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 71.985 |
| InChI Key: | IAOUXGSOTGAECD-UHFFFAOYSA-N |