2-{[4-oxo-3,5-bis(prop-2-en-1-yl)-3,4-dihydroquinazolin-6-yl]oxy}acetic acid

• ChemBase ID: 221373
• Molecular Formular: C16H16N2O4
• Molecular Mass: 300.30924
• Monoisotopic Mass: 300.111007
• SMILES: c12c(=O)n(cnc2ccc(c1CC=C)OCC(=O)O)CC=C
• Canonical SMILES: C=CCc1c(OCC(=O)O)ccc2c1c(=O)n(cn2)CC=C
• InChI: InChI=1S/C16H16N2O4/c1-3-5-11-13(22-9-14(19)20)7-6-12-15(11)16(21)18(8-4-2)10-17-12/h3-4,6-7,10H,1-2,5,8-9H2,(H,19,20)
• InChIKey: FRYFIFBPEBVVHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-oxo-3,5-bis(prop-2-en-1-yl)-3,4-dihydroquinazolin-6-yl]oxy}acetic acid
• IUPAC Traditional name: {[4-oxo-3,5-bis(prop-2-en-1-yl)quinazolin-6-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164277283
• PubChem CID: 29147196

CALCULATED PROPERTIES

• Acid pKa: 2.967698
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07446502
• LogD (pH = 7.4): -1.3246917
• Log P: 1.4633769
• Molar Refractivity: 83.7939 cm^3
• Polarizability: 30.448278 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds