{4-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]phenyl}methanol

• ChemBase ID: 831183
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: n1c2c(oc1COC)ccc(c2)c1ccc(cc1)CO
• Canonical SMILES: COCc1oc2c(n1)cc(cc2)c1ccc(cc1)CO
• InChI: InChI=1S/C16H15NO3/c1-19-10-16-17-14-8-13(6-7-15(14)20-16)12-4-2-11(9-18)3-5-12/h2-8,18H,9-10H2,1H3
• InChIKey: BGZRFJKVHNRWGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]phenyl}methanol
• IUPAC Traditional name: {4-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]phenyl}methanol
• Synonyms: {4-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]phenyl}methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.04
• LOG S: -2.91
• Polar Surface Area: 55.49 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 2.148684
• LogD (pH = 7.4): 2.1486843
• Log P: 2.1486843
• Molar Refractivity: 75.5693 cm^3
• Polarizability: 31.635508 Å^3
• Polar Surface Area: 55.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.990696
• H Acceptors: 3
• H Donor: 1