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

• ChemBase ID: 221621
• Molecular Formular: C23H24N4O6
• Molecular Mass: 452.45986
• Monoisotopic Mass: 452.16958451
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCC(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCCC(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C23H24N4O6/c1-14(28)15-5-4-6-16(9-15)26-21(29)7-8-24-22(30)12-27-13-25-18-11-20(33-3)19(32-2)10-17(18)23(27)31/h4-6,9-11,13H,7-8,12H2,1-3H3,(H,24,30)(H,26,29)
• InChIKey: XSYAIYJJXCIRDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277531
• PubChem CID: 29147831

CALCULATED PROPERTIES

• Acid pKa: 13.738793
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.23422414
• LogD (pH = 7.4): 0.2347309
• Log P: 0.23473755
• Molar Refractivity: 122.9901 cm^3
• Polarizability: 45.047962 Å^3
• Polar Surface Area: 126.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds