N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-4-nitrobenzamide

• ChemBase ID: 189012
• Molecular Formular: C18H14N2O5
• Molecular Mass: 338.31416
• Monoisotopic Mass: 338.09027156
• SMILES: [N+](=O)(c1ccc(C(=O)Nc2cc3c(oc(=O)cc3C)cc2C)cc1)[O-]
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2)NC(=O)c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C18H14N2O5/c1-10-8-17(21)25-16-7-11(2)15(9-14(10)16)19-18(22)12-3-5-13(6-4-12)20(23)24/h3-9H,1-2H3,(H,19,22)
• InChIKey: DHSIIBOXCLNSAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-4-nitrobenzamide
• IUPAC Traditional name: N-(4,7-dimethyl-2-oxochromen-6-yl)-4-nitrobenzamide

Database IDs

• PubChem SID: 164244922
• PubChem CID: 904696

CALCULATED PROPERTIES

• Acid pKa: 11.176264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6280437
• LogD (pH = 7.4): 3.6279755
• Log P: 3.6280446
• Molar Refractivity: 93.73 cm^3
• Polarizability: 33.810593 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds