5-{[3-(3-ethylphenoxy)azetidin-1-yl]methyl}-2-methoxybenzoic acid

• ChemBase ID: 397372
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC(C1)Oc1cc(ccc1)CC)OC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C20H23NO4/c1-3-14-5-4-6-16(9-14)25-17-12-21(13-17)11-15-7-8-19(24-2)18(10-15)20(22)23/h4-10,17H,3,11-13H2,1-2H3,(H,22,23)
• InChIKey: YYQCYBFVHXBDAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(3-ethylphenoxy)azetidin-1-yl]methyl}-2-methoxybenzoic acid
• IUPAC Traditional name: 5-{[3-(3-ethylphenoxy)azetidin-1-yl]methyl}-2-methoxybenzoic acid
• Synonyms: 5-{[3-(3-ethylphenoxy)-1-azetidinyl]methyl}-2-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.240625
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4123563
• LogD (pH = 7.4): 0.69789386
• Log P: 1.436419
• Molar Refractivity: 96.2157 cm^3
• Polarizability: 37.207172 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.37
• LOG S: -4.57
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7