3-[2-(3,4-dimethoxyphenyl)ethyl]-2,11-dimethyl-8-nitro-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocine-4-thione
Chemical Structure Depiction of
3-[2-(3,4-dimethoxyphenyl)ethyl]-2,11-dimethyl-8-nitro-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocine-4-thione
3-[2-(3,4-dimethoxyphenyl)ethyl]-2,11-dimethyl-8-nitro-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocine-4-thione
Compound characteristics
| Compound ID: | C200-1400 |
| Compound Name: | 3-[2-(3,4-dimethoxyphenyl)ethyl]-2,11-dimethyl-8-nitro-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocine-4-thione |
| Molecular Weight: | 443.52 |
| Molecular Formula: | C22 H25 N3 O5 S |
| Smiles: | CC1C2c3cc(ccc3OC1(C)N(CCc1ccc(c(c1)OC)OC)C(N2)=S)[N+]([O-])=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.112 |
| logD: | 4.112 |
| logSw: | -4.3811 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 69.744 |
| InChI Key: | XCYGEZPDFCZRBO-UHFFFAOYSA-N |