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

• ChemBase ID: 223039
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)NC(C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CCC(=O)NC(C)C
• InChI: InChI=1S/C16H21N3O4/c1-10(2)18-15(20)5-6-19-9-17-12-8-14(23-4)13(22-3)7-11(12)16(19)21/h7-10H,5-6H2,1-4H3,(H,18,20)
• InChIKey: UIZXISYGSSFIRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278949
• PubChem CID: 45490652

CALCULATED PROPERTIES

• Acid pKa: 14.642287
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5371744
• LogD (pH = 7.4): 0.538175
• Log P: 0.5381878
• Molar Refractivity: 87.3928 cm^3
• Polarizability: 32.330135 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds