2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(3-methylbutyl)acetamide

• ChemBase ID: 224808
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)NCCC(C)C
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n(nc2)CC(=O)NCCC(C)C
• InChI: InChI=1S/C17H23N3O4/c1-11(2)7-8-18-14(21)10-20-17(22)15-12(9-19-20)5-6-13(23-3)16(15)24-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,21)
• InChIKey: WEBNRNIFUGAZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(3-methylbutyl)acetamide
• IUPAC Traditional name: 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-(3-methylbutyl)acetamide

Database IDs

• PubChem SID: 164280718
• PubChem CID: 52905335

CALCULATED PROPERTIES

• Acid pKa: 14.844188
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4038574
• LogD (pH = 7.4): 1.4038574
• Log P: 1.4038574
• Molar Refractivity: 91.2263 cm^3
• Polarizability: 34.17179 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds