4-{2-[4-oxo-3-(propan-2-yl)-3,4-dihydrophthalazin-1-yl]acetamido}benzamide

• ChemBase ID: 227113
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: n1(nc(c2c(c1=O)cccc2)CC(=O)Nc1ccc(C(=O)N)cc1)C(C)C
• Canonical SMILES: O=C(Cc1nn(C(C)C)c(=O)c2c1cccc2)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H20N4O3/c1-12(2)24-20(27)16-6-4-3-5-15(16)17(23-24)11-18(25)22-14-9-7-13(8-10-14)19(21)26/h3-10,12H,11H2,1-2H3,(H2,21,26)(H,22,25)
• InChIKey: MWZGQVXIYIUSBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-oxo-3-(propan-2-yl)-3,4-dihydrophthalazin-1-yl]acetamido}benzamide
• IUPAC Traditional name: 4-[2-(3-isopropyl-4-oxophthalazin-1-yl)acetamido]benzamide

Database IDs

• PubChem SID: 164283023
• PubChem CID: 71754250

CALCULATED PROPERTIES

• Acid pKa: 12.814802
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0092638
• LogD (pH = 7.4): 2.0092623
• Log P: 2.0092638
• Molar Refractivity: 103.7602 cm^3
• Polarizability: 37.835884 Å^3
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds