2-benzyl-7-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
Chemical Structure Depiction of
2-benzyl-7-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
2-benzyl-7-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
Compound characteristics
| Compound ID: | S636-5987 |
| Compound Name: | 2-benzyl-7-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one |
| Molecular Weight: | 442.49 |
| Molecular Formula: | C21 H22 N4 O5 S |
| Smiles: | C1CN(CCN2C1=NN(Cc1ccccc1)C2=O)S(c1ccc2c(c1)OCCO2)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 1.8759 |
| logD: | 1.8759 |
| logSw: | -2.5886 |
| Hydrogen bond acceptors count: | 10 |
| Polar surface area: | 80.858 |
| InChI Key: | IIHRQTXYLZEYMK-UHFFFAOYSA-N |