methyl 5-({[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)furan-2-carboxylate
Chemical Structure Depiction of
methyl 5-({[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)furan-2-carboxylate
methyl 5-({[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)furan-2-carboxylate
Compound characteristics
| Compound ID: | J031-0003 |
| Compound Name: | methyl 5-({[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)furan-2-carboxylate |
| Molecular Weight: | 401.44 |
| Molecular Formula: | C19 H19 N3 O5 S |
| Smiles: | Cn1c(c2ccc3c(c2)OCCCO3)nnc1SCc1ccc(C(=O)OC)o1 |
| Stereo: | ACHIRAL |
| logP: | 2.8035 |
| logD: | 2.8035 |
| logSw: | -3.1365 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 70.22 |
| InChI Key: | MHOKIQVOSGBCOA-UHFFFAOYSA-N |