N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{[6-{[(4-nitrophenyl)methyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]methyl}benzamide
Chemical Structure Depiction of
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{[6-{[(4-nitrophenyl)methyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]methyl}benzamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{[6-{[(4-nitrophenyl)methyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]methyl}benzamide
Compound characteristics
| Compound ID: | K284-5855 |
| Compound Name: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{[6-{[(4-nitrophenyl)methyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]methyl}benzamide |
| Molecular Weight: | 624.63 |
| Molecular Formula: | C32 H24 N4 O8 S |
| Smiles: | C(c1ccc2c(c1)OCO2)NC(c1ccc(CN2C(=Nc3cc4c(cc3C2=O)OCO4)SCc2ccc(cc2)[N+]([O-])=O)cc1)=O |
| Stereo: | ACHIRAL |
| logP: | 5.3933 |
| logD: | 5.3933 |
| logSw: | -5.771 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 117.797 |
| InChI Key: | KJDMWGCNCCCVOO-UHFFFAOYSA-N |