4-(but-2-ynoyl)-N-{[4-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
Chemical Structure Depiction of
4-(but-2-ynoyl)-N-{[4-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
4-(but-2-ynoyl)-N-{[4-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
Compound characteristics
| Compound ID: | T001-0741 |
| Compound Name: | 4-(but-2-ynoyl)-N-{[4-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide |
| Molecular Weight: | 416.4 |
| Molecular Formula: | C22 H19 F3 N2 O3 |
| Smiles: | CC#CC(N1CCOc2ccccc2C1C(NCc1ccc(cc1)C(F)(F)F)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.9498 |
| logD: | 3.9498 |
| logSw: | -4.0331 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 48.573 |
| InChI Key: | MHNHVVBVSQQURT-HXUWFJFHSA-N |