7,8-dimethoxy-2-[(7-methyl-2-oxo-2H-chromen-4-yl)methyl]-1,2-dihydrophthalazin-1-one

• ChemBase ID: 223352
• Molecular Formular: C21H18N2O5
• Molecular Mass: 378.37802
• Monoisotopic Mass: 378.12157169
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)Cc1c2c(oc(=O)c1)cc(cc2)C
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n(nc2)Cc1cc(=O)oc2c1ccc(c2)C
• InChI: InChI=1S/C21H18N2O5/c1-12-4-6-15-14(9-18(24)28-17(15)8-12)11-23-21(25)19-13(10-22-23)5-7-16(26-2)20(19)27-3/h4-10H,11H2,1-3H3
• InChIKey: FHCCFUDZMVVONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-2-[(7-methyl-2-oxo-2H-chromen-4-yl)methyl]-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 7,8-dimethoxy-2-[(7-methyl-2-oxochromen-4-yl)methyl]phthalazin-1-one

Database IDs

• PubChem SID: 164279262
• PubChem CID: 49652158

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.732204
• LogD (pH = 7.4): 2.732204
• Log P: 2.732204
• Molar Refractivity: 104.3858 cm^3
• Polarizability: 38.62637 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds