2-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-methylphenol

• ChemBase ID: 786189
• Molecular Formular: C20H17ClN2O3
• Molecular Mass: 368.81358
• Monoisotopic Mass: 368.09277009
• SMILES: c12c(noc2CCN(C(=O)c2c(cc(cc2)C)O)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C20H17ClN2O3/c1-12-2-7-15(17(24)10-12)20(25)23-9-8-18-16(11-23)19(22-26-18)13-3-5-14(21)6-4-13/h2-7,10,24H,8-9,11H2,1H3
• InChIKey: FIFFCDIMHLRIIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.274209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5876966
• LogD (pH = 7.4): 4.5343733
• Log P: 4.5884213
• Molar Refractivity: 100.873 cm^3
• Polarizability: 38.717663 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -3.72
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 2