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

• ChemBase ID: 223874
• Molecular Formular: C21H18N2O6
• Molecular Mass: 394.37742
• Monoisotopic Mass: 394.11648631
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)Cc1c2c(oc(=O)c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2Cn1ncc2c(c1=O)c(OC)c(cc2)OC
• InChI: InChI=1S/C21H18N2O6/c1-26-14-5-6-15-13(8-18(24)29-17(15)9-14)11-23-21(25)19-12(10-22-23)4-7-16(27-2)20(19)28-3/h4-10H,11H2,1-3H3
• InChIKey: JYMTYDBGEDILNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279784
• PubChem CID: 49652557

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0611112
• LogD (pH = 7.4): 2.0611112
• Log P: 2.0611112
• Molar Refractivity: 105.8078 cm^3
• Polarizability: 39.407337 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds