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

• ChemBase ID: 577588
• Molecular Formular: C20H18FN3O3
• Molecular Mass: 367.3736232
• Monoisotopic Mass: 367.13321967
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N1CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1F)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C20H18FN3O3/c1-13-20(26)24(17-8-4-3-7-16(17)22-13)12-19(25)23-10-14(11-23)27-18-9-5-2-6-15(18)21/h2-9,14H,10-12H2,1H3
• InChIKey: SPABRAAXOZXFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.214865
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8863919
• LogD (pH = 7.4): 1.8864076
• Log P: 1.8864079
• Molar Refractivity: 98.2405 cm^3
• Polarizability: 36.69198 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.41
• LOG S: -3.08
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4