N-butyl-N-methyl-N~3~-[(1-oxoisoquinolin-2(1H)-yl)acetyl]-beta-alaninamide
Chemical Structure Depiction of
N-butyl-N-methyl-N~3~-[(1-oxoisoquinolin-2(1H)-yl)acetyl]-beta-alaninamide
N-butyl-N-methyl-N~3~-[(1-oxoisoquinolin-2(1H)-yl)acetyl]-beta-alaninamide
Compound characteristics
| Compound ID: | C197-0258 |
| Compound Name: | N-butyl-N-methyl-N~3~-[(1-oxoisoquinolin-2(1H)-yl)acetyl]-beta-alaninamide |
| Molecular Weight: | 343.42 |
| Molecular Formula: | C19 H25 N3 O3 |
| Smiles: | CCCCN(C)C(CCNC(CN1C=Cc2ccccc2C1=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 0.72 |
| logD: | 0.72 |
| logSw: | -2.338 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 56.139 |
| InChI Key: | IKKRRGUWFMMJIO-UHFFFAOYSA-N |