2-[4-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)phenoxy]acetic acid

• ChemBase ID: 473529
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: N([C@@H]1[C@@H](O)COC1)(Cc1ccc(OCC(=O)O)cc1)C
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN([C@H]1COC[C@@H]1O)C
• InChI: InChI=1S/C14H19NO5/c1-15(12-7-19-8-13(12)16)6-10-2-4-11(5-3-10)20-9-14(17)18/h2-5,12-13,16H,6-9H2,1H3,(H,17,18)/t12-,13-/m0/s1
• InChIKey: ZHGSMJJDNXTRKL-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)phenoxy]acetic acid
• IUPAC Traditional name: 4-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)phenoxyacetic acid
• Synonyms: (4-{[[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl](methyl)amino]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1911757
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.284268
• LogD (pH = 7.4): -2.3600523
• Log P: -2.2854793
• Molar Refractivity: 71.8557 cm^3
• Polarizability: 28.407326 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.3
• LOG S: -3.58
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 6