4-[2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]benzamide

• ChemBase ID: 222464
• Molecular Formular: C19H18N4O5
• Molecular Mass: 382.37002
• Monoisotopic Mass: 382.1277197
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n(nc2)CC(=O)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H18N4O5/c1-27-14-8-5-12-9-21-23(19(26)16(12)17(14)28-2)10-15(24)22-13-6-3-11(4-7-13)18(20)25/h3-9H,10H2,1-2H3,(H2,20,25)(H,22,24)
• InChIKey: OBHNPVJEYYBBPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]benzamide
• IUPAC Traditional name: 4-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamido]benzamide

Database IDs

• PubChem SID: 164278374
• PubChem CID: 39378120

CALCULATED PROPERTIES

• Acid pKa: 11.668051
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6611476
• LogD (pH = 7.4): 0.6611247
• Log P: 0.66114795
• Molar Refractivity: 103.4409 cm^3
• Polarizability: 37.42647 Å^3
• Polar Surface Area: 123.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds