4-{[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2-methylphenol

• ChemBase ID: 395519
• Molecular Formular: C20H19ClN2O2
• Molecular Mass: 354.83006
• Monoisotopic Mass: 354.11350554
• SMILES: c12c(noc1CCN(C2)Cc1cc(c(cc1)O)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C20H19ClN2O2/c1-13-10-14(2-7-18(13)24)11-23-9-8-19-17(12-23)20(22-25-19)15-3-5-16(21)6-4-15/h2-7,10,24H,8-9,11-12H2,1H3
• InChIKey: AXGBMTJUEBKFRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2-methylphenol
• IUPAC Traditional name: 4-{[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2-methylphenol
• Synonyms: 4-{[3-(4-chlorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-2-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.853744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3290093
• LogD (pH = 7.4): 4.0523047
• Log P: 4.5818257
• Molar Refractivity: 100.5439 cm^3
• Polarizability: 39.170197 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.26
• LOG S: -2.98
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 3