2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,4,6-trimethylphenyl)acetamide
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}-N-(2,4,6-trimethylphenyl)acetamide
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,4,6-trimethylphenyl)acetamide
Compound characteristics
| Compound ID: | J031-2166 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,4,6-trimethylphenyl)acetamide |
| Molecular Weight: | 438.55 |
| Molecular Formula: | C23 H26 N4 O3 S |
| Smiles: | Cc1cc(C)c(c(C)c1)NC(CSc1nnc(c2ccc3c(c2)OCCCO3)n1C)=O |
| Stereo: | ACHIRAL |
| logP: | 3.2573 |
| logD: | 3.2573 |
| logSw: | -3.2341 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 62.959 |
| InChI Key: | CGRJZPAIWMQNPK-UHFFFAOYSA-N |