4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,2-oxazol-5-yl)phenol

• ChemBase ID: 579365
• Molecular Formular: C17H13NO4
• Molecular Mass: 295.28942
• Monoisotopic Mass: 295.0844579
• SMILES: c1(c2oncc2)cc(c2cc3c(OCCO3)cc2)ccc1O
• Canonical SMILES: Oc1ccc(cc1c1ccno1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H13NO4/c19-14-3-1-11(9-13(14)15-5-6-18-22-15)12-2-4-16-17(10-12)21-8-7-20-16/h1-6,9-10,19H,7-8H2
• InChIKey: QKBACURYUHNXCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,2-oxazol-5-yl)phenol
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,2-oxazol-5-yl)phenol
• Synonyms: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoxazol-5-ylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.692109
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7615318
• LogD (pH = 7.4): 2.7403502
• Log P: 2.7618103
• Molar Refractivity: 80.5882 cm^3
• Polarizability: 33.12988 Å^3
• Polar Surface Area: 64.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -2.8
• Polar Surface Area: 64.72 Å^2
• Rotatable Bonds: 2