3-benzyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase ID: 231721
• Molecular Formular: C16H13N3O2
• Molecular Mass: 279.29332
• Monoisotopic Mass: 279.10077667
• SMILES: n1c(c2c(c(=O)n1Cc1ccccc1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)c1nn(Cc2ccccc2)c(=O)c2c1cccc2
• InChI: InChI=1S/C16H13N3O2/c17-15(20)14-12-8-4-5-9-13(12)16(21)19(18-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,17,20)
• InChIKey: CNLKBXSFYXUQQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: 3-benzyl-4-oxophthalazine-1-carboxamide
• Synonyms: 3-Benzyl-4-oxo-3,4-dihydro-phthalazine-1-carboxylic acid amide

Database IDs

• CAS Number: 16015-59-1
• MDL Number: MFCD03980931
• PubChem SID: 164287631
• PubChem CID: 2437237

CALCULATED PROPERTIES

• Acid pKa: 15.003082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9358348
• LogD (pH = 7.4): 1.9358349
• Log P: 1.9358348
• Molar Refractivity: 79.1227 cm^3
• Polarizability: 29.46583 Å^3
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.463

Product Information

• Purity: 95%