N-[(2,5-dimethylphenyl)methyl]-3-oxo-2-(2-phenoxyethyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
Chemical Structure Depiction of
N-[(2,5-dimethylphenyl)methyl]-3-oxo-2-(2-phenoxyethyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
N-[(2,5-dimethylphenyl)methyl]-3-oxo-2-(2-phenoxyethyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
Compound characteristics
| Compound ID: | S906-0189 |
| Compound Name: | N-[(2,5-dimethylphenyl)methyl]-3-oxo-2-(2-phenoxyethyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide |
| Molecular Weight: | 434.54 |
| Molecular Formula: | C25 H30 N4 O3 |
| Smiles: | Cc1ccc(C)c(CNC(C2CCC3=NN(CCOc4ccccc4)C(N3CC2)=O)=O)c1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.2247 |
| logD: | 4.2247 |
| logSw: | -4.057 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 65.325 |
| InChI Key: | XTNSSDZZAPSNEK-HXUWFJFHSA-N |