2-{3-[(2-methoxyphenyl)methoxy]phenyl}-2-(morpholin-4-yl)acetic acid

• ChemBase ID: 473277
• Molecular Formular: C20H23NO5
• Molecular Mass: 357.40032
• Monoisotopic Mass: 357.15762284
• SMILES: c1(C(N2CCOCC2)C(=O)O)cc(OCc2c(OC)cccc2)ccc1
• Canonical SMILES: COc1ccccc1COc1cccc(c1)C(N1CCOCC1)C(=O)O
• InChI: InChI=1S/C20H23NO5/c1-24-18-8-3-2-5-16(18)14-26-17-7-4-6-15(13-17)19(20(22)23)21-9-11-25-12-10-21/h2-8,13,19H,9-12,14H2,1H3,(H,22,23)
• InChIKey: LNQRFWIGMZLANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(2-methoxyphenyl)methoxy]phenyl}-2-(morpholin-4-yl)acetic acid
• IUPAC Traditional name: {3-[(2-methoxyphenyl)methoxy]phenyl}(morpholin-4-yl)acetic acid
• Synonyms: {3-[(2-methoxybenzyl)oxy]phenyl}(morpholin-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.6443106
• LogD (pH = 7.4): -0.5325271
• Log P: 0.8922272
• Molar Refractivity: 97.0441 cm^3
• Polarizability: 38.006157 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 2.6142447
• H Acceptors: 6
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.85
• LOG S: -6.31
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1