N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[6-{[(4-nitrophenyl)methyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]propanamide
Chemical Structure Depiction of
N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[6-{[(4-nitrophenyl)methyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]propanamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[6-{[(4-nitrophenyl)methyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]propanamide
Compound characteristics
| Compound ID: | K284-5496 |
| Compound Name: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[6-{[(4-nitrophenyl)methyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]propanamide |
| Molecular Weight: | 562.56 |
| Molecular Formula: | C27 H22 N4 O8 S |
| Smiles: | C(CN1C(=Nc2cc3c(cc2C1=O)OCO3)SCc1ccc(cc1)[N+]([O-])=O)C(NCc1ccc2c(c1)OCO2)=O |
| Stereo: | ACHIRAL |
| logP: | 4.039 |
| logD: | 4.039 |
| logSw: | -4.2188 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 117.833 |
| InChI Key: | HRKQCWVDKYETIU-UHFFFAOYSA-N |