methyl 3-[4-(methoxycarbonyl)phenyl]-2-methyl-4-sulfanylidene-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-8-carboxylate
Chemical Structure Depiction of
methyl 3-[4-(methoxycarbonyl)phenyl]-2-methyl-4-sulfanylidene-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-8-carboxylate
methyl 3-[4-(methoxycarbonyl)phenyl]-2-methyl-4-sulfanylidene-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-8-carboxylate
Compound characteristics
| Compound ID: | K272-2743 |
| Compound Name: | methyl 3-[4-(methoxycarbonyl)phenyl]-2-methyl-4-sulfanylidene-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-8-carboxylate |
| Molecular Weight: | 412.46 |
| Molecular Formula: | C21 H20 N2 O5 S |
| Smiles: | CC12CC(c3cc(ccc3O2)C(=O)OC)NC(N1c1ccc(cc1)C(=O)OC)=S |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.923 |
| logD: | 3.923 |
| logSw: | -4.2281 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 62.262 |
| InChI Key: | BSDPDJRYTOEYTC-UHFFFAOYSA-N |