6-(2-methoxyphenyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 443839
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: c12c(=O)[nH]cnc2ccc(c1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ccc2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C15H12N2O2/c1-19-14-5-3-2-4-11(14)10-6-7-13-12(8-10)15(18)17-9-16-13/h2-9H,1H3,(H,16,17,18)
• InChIKey: VULHHPVRXIAISI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methoxyphenyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-(2-methoxyphenyl)-3H-quinazolin-4-one
• Synonyms: 6-(2-methoxyphenyl)-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.197266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2123387
• LogD (pH = 7.4): 2.2137232
• Log P: 2.2142959
• Molar Refractivity: 74.4988 cm^3
• Polarizability: 28.45228 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.55
• LOG S: -2.37
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2