4-[2-(hydroxymethyl)phenyl]-2-(1,2-oxazol-5-yl)phenol

• ChemBase ID: 460309
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: c1(c2oncc2)cc(c2c(CO)cccc2)ccc1O
• Canonical SMILES: OCc1ccccc1c1ccc(c(c1)c1ccno1)O
• InChI: InChI=1S/C16H13NO3/c18-10-12-3-1-2-4-13(12)11-5-6-15(19)14(9-11)16-7-8-17-20-16/h1-9,18-19H,10H2
• InChIKey: FCKWILMCXXBOTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(hydroxymethyl)phenyl]-2-(1,2-oxazol-5-yl)phenol
• IUPAC Traditional name: 4-[2-(hydroxymethyl)phenyl]-2-(1,2-oxazol-5-yl)phenol
• Synonyms: 2'-(hydroxymethyl)-3-isoxazol-5-ylbiphenyl-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.635334
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.481011
• LogD (pH = 7.4): 2.4569564
• Log P: 2.481328
• Molar Refractivity: 76.4467 cm^3
• Polarizability: 31.313454 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -2.08
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3