2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-5-methoxy-4H-pyran-4-one

• ChemBase ID: 483765
• Molecular Formular: C18H19NO5
• Molecular Mass: 329.34716
• Monoisotopic Mass: 329.12632271
• SMILES: N1(C(=O)c2cc(=O)c(co2)OC)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1occ(c(=O)c1)OC
• InChI: InChI=1S/C18H19NO5/c1-3-12-6-4-5-7-15(12)24-13-9-19(10-13)18(21)16-8-14(20)17(22-2)11-23-16/h4-8,11,13H,3,9-10H2,1-2H3
• InChIKey: WYZABBDVCWNHMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-5-methoxy-4H-pyran-4-one
• IUPAC Traditional name: 2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-5-methoxypyran-4-one
• Synonyms: 2-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-5-methoxy-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2155004
• LogD (pH = 7.4): 2.2155004
• Log P: 2.2155004
• Molar Refractivity: 89.4706 cm^3
• Polarizability: 33.784924 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.05
• LOG S: -2.5
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 5