4-[(3,4-dimethoxyphenyl)methyl]-1,2-dihydrophthalazin-1-one

• ChemBase ID: 188510
• Molecular Formular: C17H16N2O3
• Molecular Mass: 296.32054
• Monoisotopic Mass: 296.11609238
• SMILES: n1c(c2c(c(=O)[nH]1)cccc2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C17H16N2O3/c1-21-15-8-7-11(10-16(15)22-2)9-14-12-5-3-4-6-13(12)17(20)19-18-14/h3-8,10H,9H2,1-2H3,(H,19,20)
• InChIKey: MZTYHTIOAPBYFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,4-dimethoxyphenyl)methyl]-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-[(3,4-dimethoxyphenyl)methyl]-2H-phthalazin-1-one

Database IDs

• PubChem SID: 164244420
• PubChem CID: 749966

CALCULATED PROPERTIES

• Acid pKa: 11.062527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3540304
• LogD (pH = 7.4): 2.3539476
• Log P: 2.3540313
• Molar Refractivity: 83.6446 cm^3
• Polarizability: 31.459133 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds