6,7-dimethoxy-3-(3-methylbut-2-en-1-yl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 221409
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CC=C(C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC=C(C)C
• InChI: InChI=1S/C15H18N2O3/c1-10(2)5-6-17-9-16-12-8-14(20-4)13(19-3)7-11(12)15(17)18/h5,7-9H,6H2,1-4H3
• InChIKey: RGESGFDSLABZTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-(3-methylbut-2-en-1-yl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6,7-dimethoxy-3-(3-methylbut-2-en-1-yl)quinazolin-4-one

Database IDs

• PubChem SID: 164277319
• PubChem CID: 29147287

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9933094
• LogD (pH = 7.4): 1.9943087
• Log P: 1.9943215
• Molar Refractivity: 79.8407 cm^3
• Polarizability: 28.991627 Å^3
• Polar Surface Area: 51.13 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds