2-(4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}morpholin-3-yl)acetic acid

• ChemBase ID: 790961
• Molecular Formular: C16H23NO5
• Molecular Mass: 309.35752
• Monoisotopic Mass: 309.15762284
• SMILES: N1(C(CC(=O)O)COCC1)Cc1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCOCC1CC(=O)O
• InChI: InChI=1S/C16H23NO5/c1-2-22-15-4-3-12(7-13(15)10-18)9-17-5-6-21-11-14(17)8-16(19)20/h3-4,7,14,18H,2,5-6,8-11H2,1H3,(H,19,20)
• InChIKey: GGFPEHLXECWXGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}morpholin-3-yl)acetic acid
• IUPAC Traditional name: (4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}morpholin-3-yl)acetic acid
• Synonyms: {4-[4-ethoxy-3-(hydroxymethyl)benzyl]morpholin-3-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1232266
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7109873
• LogD (pH = 7.4): -2.1809568
• Log P: -1.7040787
• Molar Refractivity: 82.1571 cm^3
• Polarizability: 32.06608 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.19
• LOG S: -3.69
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 7