methyl 5-({[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-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-phenyl-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-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)furan-2-carboxylate
Compound characteristics
| Compound ID: | J031-1772 |
| Compound Name: | methyl 5-({[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)furan-2-carboxylate |
| Molecular Weight: | 463.51 |
| Molecular Formula: | C24 H21 N3 O5 S |
| Smiles: | COC(c1ccc(CSc2nnc(c3ccc4c(c3)OCCCO4)n2c2ccccc2)o1)=O |
| Stereo: | ACHIRAL |
| logP: | 4.2546 |
| logD: | 4.2546 |
| logSw: | -4.3691 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 69.882 |
| InChI Key: | UHUAHSRZUJXFAB-UHFFFAOYSA-N |