1-(2,2-dimethyloxan-4-yl)-3-methyl-4-[4-(pentyloxy)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Chemical Structure Depiction of
1-(2,2-dimethyloxan-4-yl)-3-methyl-4-[4-(pentyloxy)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
1-(2,2-dimethyloxan-4-yl)-3-methyl-4-[4-(pentyloxy)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
Compound ID: | D068-0188 |
Compound Name: | 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-[4-(pentyloxy)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
Molecular Weight: | 457.63 |
Molecular Formula: | C25 H35 N3 O3 S |
Smiles: | CCCCCOc1ccc(cc1)C1c2c(C)nn(C3CCOC(C)(C)C3)c2NC(CS1)=O |
Stereo: | MIXTURE OF STEREOISOMERS |
logP: | 5.3155 |
logD: | 5.3155 |
logSw: | -5.0057 |
Hydrogen bond acceptors count: | 6 |
Hydrogen bond donors count: | 1 |
Polar surface area: | 53.872 |
InChI Key: | MFRUQQALSQCUOW-UHFFFAOYSA-N |