3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]phenol

• ChemBase ID: 575727
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: n1c(noc1Cc1cc(O)ccc1)Cc1ccccc1
• Canonical SMILES: Oc1cccc(c1)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H14N2O2/c19-14-8-4-7-13(9-14)11-16-17-15(18-20-16)10-12-5-2-1-3-6-12/h1-9,19H,10-11H2
• InChIKey: CIDBHFCLRYWFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]phenol
• IUPAC Traditional name: 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]phenol
• Synonyms: 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.914986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.846407
• LogD (pH = 7.4): 3.8451045
• Log P: 3.8464239
• Molar Refractivity: 77.1639 cm^3
• Polarizability: 28.744322 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -2.9
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 4