6-fluoro-3-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 583900
• Molecular Formular: C12H13FN2O3
• Molecular Mass: 252.2416232
• Monoisotopic Mass: 252.09102051
• SMILES: c1(=O)c2c(ncn1CCOCCO)ccc(c2)F
• Canonical SMILES: OCCOCCn1cnc2c(c1=O)cc(cc2)F
• InChI: InChI=1S/C12H13FN2O3/c13-9-1-2-11-10(7-9)12(17)15(8-14-11)3-5-18-6-4-16/h1-2,7-8,16H,3-6H2
• InChIKey: OMGMDTPNPNJEEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-fluoro-3-[2-(2-hydroxyethoxy)ethyl]quinazolin-4-one
• Synonyms: 6-fluoro-3-[2-(2-hydroxyethoxy)ethyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35227355
• LogD (pH = 7.4): 0.35401994
• Log P: 0.35404226
• Molar Refractivity: 65.3483 cm^3
• Polarizability: 23.449095 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.23
• LOG S: -2.54
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5