methyl 3-(3-chloro-4-methoxyphenyl)-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-chloro-4-methoxyphenyl)-2-methyl-4-sulfanylidene-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-8-carboxylate
methyl 3-(3-chloro-4-methoxyphenyl)-2-methyl-4-sulfanylidene-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-8-carboxylate
Compound characteristics
| Compound ID: | K272-2751 |
| Compound Name: | methyl 3-(3-chloro-4-methoxyphenyl)-2-methyl-4-sulfanylidene-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-8-carboxylate |
| Molecular Weight: | 418.9 |
| Molecular Formula: | C20 H19 Cl N2 O4 S |
| Smiles: | CC12CC(c3cc(ccc3O2)C(=O)OC)NC(N1c1ccc(c(c1)[Cl])OC)=S |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.2075 |
| logD: | 4.2075 |
| logSw: | -4.6713 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 48.719 |
| InChI Key: | NQDXHPSMZGLVJQ-UHFFFAOYSA-N |