methyl 3-[3-(ethoxycarbonyl)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-[3-(ethoxycarbonyl)phenyl]-2-methyl-4-sulfanylidene-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-8-carboxylate
methyl 3-[3-(ethoxycarbonyl)phenyl]-2-methyl-4-sulfanylidene-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-8-carboxylate
Compound characteristics
| Compound ID: | K272-2745 |
| Compound Name: | methyl 3-[3-(ethoxycarbonyl)phenyl]-2-methyl-4-sulfanylidene-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-8-carboxylate |
| Molecular Weight: | 426.49 |
| Molecular Formula: | C22 H22 N2 O5 S |
| Smiles: | CCOC(c1cccc(c1)N1C(NC2CC1(C)Oc1ccc(cc12)C(=O)OC)=S)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.4276 |
| logD: | 4.4276 |
| logSw: | -4.4142 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 61.842 |
| InChI Key: | JZIBQESNYNIOMM-UHFFFAOYSA-N |