N-benzyl-3-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]propanamide

• ChemBase ID: 221761
• Molecular Formular: C22H24N4O5
• Molecular Mass: 424.44976
• Monoisotopic Mass: 424.17466989
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCC(=O)NCc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCCC(=O)NCc1ccccc1
• InChI: InChI=1S/C22H24N4O5/c1-30-18-10-16-17(11-19(18)31-2)25-14-26(22(16)29)13-21(28)23-9-8-20(27)24-12-15-6-4-3-5-7-15/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: NSOIPBADEPBKDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]propanamide
• IUPAC Traditional name: N-benzyl-3-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]propanamide

Database IDs

• PubChem SID: 164277671
• PubChem CID: 29148169

CALCULATED PROPERTIES

• Acid pKa: 14.539238
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.38348126
• LogD (pH = 7.4): 0.3839882
• Log P: 0.3839947
• Molar Refractivity: 115.6415 cm^3
• Polarizability: 43.129387 Å^3
• Polar Surface Area: 109.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds