N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 561398
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: n1c(oc2c1nccc2)c1cc(NC(=O)C(n2nccc2)CC)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C(n1cccn1)CC)c1oc2c(n1)nccc2
• InChI: InChI=1S/C20H19N5O3/c1-3-15(25-11-5-10-22-25)19(26)23-14-12-13(7-8-16(14)27-2)20-24-18-17(28-20)6-4-9-21-18/h4-12,15H,3H2,1-2H3,(H,23,26)
• InChIKey: STOLQHAGXKJXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)-2-(pyrazol-1-yl)butanamide
• Synonyms: N-(2-methoxy-5-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.607817
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7256231
• LogD (pH = 7.4): 2.7257016
• Log P: 2.7257285
• Molar Refractivity: 125.987 cm^3
• Polarizability: 40.031048 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.98
• LOG S: -3.64
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 6