2-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-6-methyl-4H-pyran-4-one

• ChemBase ID: 347461
• Molecular Formular: C16H14FNO4
• Molecular Mass: 303.2850632
• Monoisotopic Mass: 303.09068615
• SMILES: c1(C(=O)N2CC(C2)Oc2c(F)cccc2)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C16H14FNO4/c1-10-6-11(19)7-15(21-10)16(20)18-8-12(9-18)22-14-5-3-2-4-13(14)17/h2-7,12H,8-9H2,1H3
• InChIKey: WJIOMWFVQFBMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-6-methyl-4H-pyran-4-one
• IUPAC Traditional name: 2-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-6-methylpyran-4-one
• Synonyms: 2-{[3-(2-fluorophenoxy)azetidin-1-yl]carbonyl}-6-methyl-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7362819
• LogD (pH = 7.4): 1.736282
• Log P: 1.736282
• Molar Refractivity: 79.1453 cm^3
• Polarizability: 29.198444 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.64
• LOG S: -1.96
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 3