2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide
Chemical Structure Depiction of
2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide
2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide
Compound characteristics
| Compound ID: | J031-2319 |
| Compound Name: | 2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide |
| Molecular Weight: | 492.6 |
| Molecular Formula: | C26 H28 N4 O4 S |
| Smiles: | CC1Cc2cc(CNC(CSc3nnc(c4ccc5c(c4)OCCCO5)n3C3CC3)=O)ccc2O1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.6196 |
| logD: | 3.6196 |
| logSw: | -3.7689 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 72.904 |
| InChI Key: | BNQHDEGXUOFLEC-MRXNPFEDSA-N |