3-{2-methyl-6-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-3,4-dihydroquinazolin-3-yl}benzoic acid

• ChemBase ID: 221622
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)OCC(=C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)c(=O)n(c(n2)C)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H18N2O4/c1-12(2)11-26-16-7-8-18-17(10-16)19(23)22(13(3)21-18)15-6-4-5-14(9-15)20(24)25/h4-10H,1,11H2,2-3H3,(H,24,25)
• InChIKey: AYSSBNXAMCRRAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-methyl-6-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-3,4-dihydroquinazolin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{2-methyl-6-[(2-methylprop-2-en-1-yl)oxy]-4-oxoquinazolin-3-yl}benzoic acid

Database IDs

• PubChem SID: 164277532
• PubChem CID: 29147834

CALCULATED PROPERTIES

• Acid pKa: 3.8980505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5220138
• LogD (pH = 7.4): -0.08500457
• Log P: 3.1295977
• Molar Refractivity: 99.2283 cm^3
• Polarizability: 36.72477 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds