(2-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}phenyl)methanol

• ChemBase ID: 565544
• Molecular Formular: C22H19N3O4
• Molecular Mass: 389.40396
• Monoisotopic Mass: 389.1375561
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(c2c(CO)cccc2)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)c1ccccc1CO
• InChI: InChI=1S/C22H19N3O4/c1-27-19-9-5-8-17(20(19)28-2)21-24-22(29-25-21)14-10-11-18(23-12-14)16-7-4-3-6-15(16)13-26/h3-12,26H,13H2,1-2H3
• InChIKey: NIBJVGVUWMPFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.08567
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8571053
• LogD (pH = 7.4): 3.8576128
• Log P: 3.8576193
• Molar Refractivity: 129.5364 cm^3
• Polarizability: 43.559177 Å^3
• Polar Surface Area: 90.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.49
• LOG S: -5.02
• Polar Surface Area: 90.5 Å^2
• Rotatable Bonds: 6