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

• ChemBase ID: 221908
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CC=C
• Canonical SMILES: C=CCn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C13H14N2O3/c1-4-5-15-8-14-10-7-12(18-3)11(17-2)6-9(10)13(15)16/h4,6-8H,1,5H2,2-3H3
• InChIKey: QRMVZJBOVLKROS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277818
• PubChem CID: 29148562

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3633163
• LogD (pH = 7.4): 1.3643124
• Log P: 1.3643252
• Molar Refractivity: 69.8852 cm^3
• Polarizability: 25.31941 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds