N-(3-chloro-4-methoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
Chemical Structure Depiction of
N-(3-chloro-4-methoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
N-(3-chloro-4-methoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
Compound characteristics
| Compound ID: | S906-0212 |
| Compound Name: | N-(3-chloro-4-methoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide |
| Molecular Weight: | 445.9 |
| Molecular Formula: | C21 H24 Cl N5 O4 |
| Smiles: | Cc1c(CN2C(N3CCC(CCC3=N2)C(Nc2ccc(c(c2)[Cl])OC)=O)=O)c(C)on1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.6534 |
| logD: | 2.652 |
| logSw: | -3.4789 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 86.276 |
| InChI Key: | KKIQTSLRVADMQH-AWEZNQCLSA-N |