N-(2-{[(2H-1,3-benzodioxol-5-yl)methyl][(6-chloro-4-oxo-4H-1-benzopyran-3-yl)methyl]amino}-2-oxoethyl)-4-methyl-3-nitro-N-[(oxolan-2-yl)methyl]benzamide
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)-4-methyl-3-nitro-N-[(oxolan-2-yl)methyl]benzamide
N-(2-{[(2H-1,3-benzodioxol-5-yl)methyl][(6-chloro-4-oxo-4H-1-benzopyran-3-yl)methyl]amino}-2-oxoethyl)-4-methyl-3-nitro-N-[(oxolan-2-yl)methyl]benzamide
Compound characteristics
| Compound ID: | V030-8532 |
| Compound Name: | N-(2-{[(2H-1,3-benzodioxol-5-yl)methyl][(6-chloro-4-oxo-4H-1-benzopyran-3-yl)methyl]amino}-2-oxoethyl)-4-methyl-3-nitro-N-[(oxolan-2-yl)methyl]benzamide |
| Molecular Weight: | 648.07 |
| Molecular Formula: | C33 H30 Cl N3 O9 |
| Salt: | not_available |
| Smiles: | Cc1ccc(cc1[N+]([O-])=O)C(N(CC1CCCO1)CC(N(CC1=COc2ccc(cc2C1=O)[Cl])Cc1ccc2c(c1)OCO2)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.0825 |
| logD: | 4.0825 |
| logSw: | -4.5625 |
| Hydrogen bond acceptors count: | 14 |
| Polar surface area: | 111.605 |
| InChI Key: | VJMNTCNIFYCCGT-RUZDIDTESA-N |