3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(6-methylheptan-2-yl)propanamide

• ChemBase ID: 222617
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)NC(CCCC(C)C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CCC(=O)NC(CCCC(C)C)C
• InChI: InChI=1S/C21H31N3O4/c1-14(2)7-6-8-15(3)23-20(25)9-10-24-13-22-17-12-19(28-5)18(27-4)11-16(17)21(24)26/h11-15H,6-10H2,1-5H3,(H,23,25)
• InChIKey: DORAZNRZTQBOKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278527
• PubChem CID: 42649051

CALCULATED PROPERTIES

• Acid pKa: 15.00586
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6804218
• LogD (pH = 7.4): 2.6814225
• Log P: 2.6814353
• Molar Refractivity: 110.2684 cm^3
• Polarizability: 41.50149 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds