3-(2H-1,3-benzodioxol-5-yl)-2-methyl-6-[(2-methylprop-2-en-1-yl)oxy]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 220847
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)OCC(=C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)c(=O)n(c(n2)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18N2O4/c1-12(2)10-24-15-5-6-17-16(9-15)20(23)22(13(3)21-17)14-4-7-18-19(8-14)26-11-25-18/h4-9H,1,10-11H2,2-3H3
• InChIKey: XVDXRWDERXMXBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-2-methyl-6-[(2-methylprop-2-en-1-yl)oxy]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-2-methyl-6-[(2-methylprop-2-en-1-yl)oxy]quinazolin-4-one

Database IDs

• PubChem SID: 164276757
• PubChem CID: 42506921

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.095248
• LogD (pH = 7.4): 3.0952482
• Log P: 3.0952482
• Molar Refractivity: 97.739 cm^3
• Polarizability: 36.862663 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds