2-{2-[(2-ethylmorpholin-4-yl)methyl]-4-(pyridin-3-yl)phenoxy}acetic acid

• ChemBase ID: 858871
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(cc(ccc1OCC(=O)O)c1cnccc1)CN1CC(OCC1)CC
• Canonical SMILES: CCC1OCCN(C1)Cc1cc(ccc1OCC(=O)O)c1cccnc1
• InChI: InChI=1S/C20H24N2O4/c1-2-18-13-22(8-9-25-18)12-17-10-15(16-4-3-7-21-11-16)5-6-19(17)26-14-20(23)24/h3-7,10-11,18H,2,8-9,12-14H2,1H3,(H,23,24)
• InChIKey: NCNUHLXTMHEUKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2-ethylmorpholin-4-yl)methyl]-4-(pyridin-3-yl)phenoxy}acetic acid
• IUPAC Traditional name: 2-[(2-ethylmorpholin-4-yl)methyl]-4-(pyridin-3-yl)phenoxyacetic acid
• Synonyms: {2-[(2-ethylmorpholin-4-yl)methyl]-4-pyridin-3-ylphenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3296926
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.27456528
• LogD (pH = 7.4): -0.6790165
• Log P: -0.2720346
• Molar Refractivity: 98.1451 cm^3
• Polarizability: 39.617928 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.69
• LOG S: -5.31
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 7