2-[4-(4-carbamoylpyridin-2-yl)phenoxy]acetic acid

• ChemBase ID: 734850
• Molecular Formular: C14H12N2O4
• Molecular Mass: 272.25608
• Monoisotopic Mass: 272.07970687
• SMILES: C(=O)(c1cc(ncc1)c1ccc(OCC(=O)O)cc1)N
• Canonical SMILES: OC(=O)COc1ccc(cc1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C14H12N2O4/c15-14(19)10-5-6-16-12(7-10)9-1-3-11(4-2-9)20-8-13(17)18/h1-7H,8H2,(H2,15,19)(H,17,18)
• InChIKey: RRQOVQHHENYTSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-carbamoylpyridin-2-yl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(4-carbamoylpyridin-2-yl)phenoxyacetic acid
• Synonyms: {4-[4-(aminocarbonyl)pyridin-2-yl]phenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.600575
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1776245
• LogD (pH = 7.4): -2.455346
• Log P: 0.48903286
• Molar Refractivity: 70.2915 cm^3
• Polarizability: 28.089188 Å^3
• Polar Surface Area: 102.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.65
• LOG S: -1.74
• Polar Surface Area: 102.51 Å^2
• Rotatable Bonds: 5