2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 396930
• Molecular Formular: C16H13NO5
• Molecular Mass: 299.27812
• Monoisotopic Mass: 299.07937252
• SMILES: c1(nc(oc1)COc1cc2c(ccc(c2)OC)cc1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)O
• InChI: InChI=1S/C16H13NO5/c1-20-12-4-2-10-3-5-13(7-11(10)6-12)21-9-15-17-14(8-22-15)16(18)19/h2-8H,9H2,1H3,(H,18,19)
• InChIKey: MPOSVLKWUSQFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxylic acid
• Synonyms: 2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9229705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8467813
• LogD (pH = 7.4): -0.7712283
• Log P: 2.4303443
• Molar Refractivity: 76.9678 cm^3
• Polarizability: 30.78059 Å^3
• Polar Surface Area: 81.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.24
• LOG S: -3.3
• Polar Surface Area: 81.79 Å^2
• Rotatable Bonds: 5