methyl 2-[2-(3-oxo-6,7,8,9-tetrahydro-3H-[1,2,4]triazolo[4,3-a]azepin-2(5H)-yl)acetamido]benzoate
Chemical Structure Depiction of
methyl 2-[2-(3-oxo-6,7,8,9-tetrahydro-3H-[1,2,4]triazolo[4,3-a]azepin-2(5H)-yl)acetamido]benzoate
methyl 2-[2-(3-oxo-6,7,8,9-tetrahydro-3H-[1,2,4]triazolo[4,3-a]azepin-2(5H)-yl)acetamido]benzoate
Compound characteristics
| Compound ID: | S336-0265 |
| Compound Name: | methyl 2-[2-(3-oxo-6,7,8,9-tetrahydro-3H-[1,2,4]triazolo[4,3-a]azepin-2(5H)-yl)acetamido]benzoate |
| Molecular Weight: | 344.37 |
| Molecular Formula: | C17 H20 N4 O4 |
| Smiles: | COC(c1ccccc1NC(CN1C(N2CCCCCC2=N1)=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 1.9682 |
| logD: | 1.962 |
| logSw: | -2.8355 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 77.141 |
| InChI Key: | RKIXIEPNIZGVJL-UHFFFAOYSA-N |