1-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 859090
• Molecular Formular: C20H17FN2O3
• Molecular Mass: 352.3589832
• Monoisotopic Mass: 352.12232063
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N1CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1F)Cn1c(=O)ccc2c1cccc2
• InChI: InChI=1S/C20H17FN2O3/c21-16-6-2-4-8-18(16)26-15-11-22(12-15)20(25)13-23-17-7-3-1-5-14(17)9-10-19(23)24/h1-10,15H,11-13H2
• InChIKey: IKVOKSHCGYDOQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}quinolin-2-one
• Synonyms: 1-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.21964
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2545948
• LogD (pH = 7.4): 2.2545948
• Log P: 2.2545948
• Molar Refractivity: 94.5651 cm^3
• Polarizability: 35.79101 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.49
• LOG S: -3.9
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 4