2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydro-2H-1-benzopyran-6-yl)ethan-1-one
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}-1-(3,4-dihydro-2H-1-benzopyran-6-yl)ethan-1-one
2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydro-2H-1-benzopyran-6-yl)ethan-1-one
Compound characteristics
Compound ID: | J031-2321 |
Compound Name: | 2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dihydro-2H-1-benzopyran-6-yl)ethan-1-one |
Molecular Weight: | 463.55 |
Molecular Formula: | C25 H25 N3 O4 S |
Smiles: | C1Cc2cc(ccc2OC1)C(CSc1nnc(c2ccc3c(c2)OCCCO3)n1C1CC1)=O |
Stereo: | ACHIRAL |
logP: | 4.4044 |
logD: | 4.4044 |
logSw: | -4.4963 |
Hydrogen bond acceptors count: | 8 |
Polar surface area: | 62.15 |
InChI Key: | KQWLDFHSQTVZOQ-UHFFFAOYSA-N |