methyl 4-[2-({4-methyl-5-[1-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate
Chemical Structure Depiction of
methyl 4-[2-({4-methyl-5-[1-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate
methyl 4-[2-({4-methyl-5-[1-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate
Compound characteristics
| Compound ID: | J039-0017 |
| Compound Name: | methyl 4-[2-({4-methyl-5-[1-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate |
| Molecular Weight: | 481.53 |
| Molecular Formula: | C23 H23 N5 O5 S |
| Smiles: | CC(c1nnc(n1C)SCC(Nc1ccc(cc1)C(=O)OC)=O)N1C(COc2ccccc12)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.1231 |
| logD: | 2.1231 |
| logSw: | -2.7159 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 92.816 |
| InChI Key: | IKEWTKSPAJELFI-AWEZNQCLSA-N |