7-fluoro-3-({2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 545015
• Molecular Formular: C18H14FN3O3
• Molecular Mass: 339.3204632
• Monoisotopic Mass: 339.10191954
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)Cn1c(c2oc(cc2)CO)ncc1
• Canonical SMILES: OCc1ccc(o1)c1nccn1Cc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C18H14FN3O3/c19-13-2-1-11-7-12(18(24)21-15(11)8-13)9-22-6-5-20-17(22)16-4-3-14(10-23)25-16/h1-8,23H,9-10H2,(H,21,24)
• InChIKey: GJVKYFBOBIFEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-({2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-3-({2-[5-(hydroxymethyl)furan-2-yl]imidazol-1-yl}methyl)-1H-quinolin-2-one
• Synonyms: 7-fluoro-3-({2-[5-(hydroxymethyl)-2-furyl]-1H-imidazol-1-yl}methyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.974323
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6078037
• LogD (pH = 7.4): 1.6881708
• Log P: 1.6893208
• Molar Refractivity: 101.4615 cm^3
• Polarizability: 33.698826 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.49
• Polar Surface Area: 84.05 Å^2
• Rotatable Bonds: 4