N-(2-{[(2H-1,3-benzodioxol-5-yl)methyl][(6-chloro-4-oxo-4H-1-benzopyran-3-yl)methyl]amino}-2-oxoethyl)-N-butyl-4-nitrobenzamide
Chemical Structure Depiction of
N-(2-{[(2H-1,3-benzodioxol-5-yl)methyl][(6-chloro-4-oxo-4H-1-benzopyran-3-yl)methyl]amino}-2-oxoethyl)-N-butyl-4-nitrobenzamide
N-(2-{[(2H-1,3-benzodioxol-5-yl)methyl][(6-chloro-4-oxo-4H-1-benzopyran-3-yl)methyl]amino}-2-oxoethyl)-N-butyl-4-nitrobenzamide
Compound characteristics
| Compound ID: | V002-3185 |
| Compound Name: | N-(2-{[(2H-1,3-benzodioxol-5-yl)methyl][(6-chloro-4-oxo-4H-1-benzopyran-3-yl)methyl]amino}-2-oxoethyl)-N-butyl-4-nitrobenzamide |
| Molecular Weight: | 606.03 |
| Molecular Formula: | C31 H28 Cl N3 O8 |
| Smiles: | CCCCN(CC(N(CC1=COc2ccc(cc2C1=O)[Cl])Cc1ccc2c(c1)OCO2)=O)C(c1ccc(cc1)[N+]([O-])=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.9751 |
| logD: | 4.9751 |
| logSw: | -5.0209 |
| Hydrogen bond acceptors count: | 13 |
| Polar surface area: | 103.502 |
| InChI Key: | SEPYAWCVZXIITH-UHFFFAOYSA-N |