N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 705051
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: n1(C(C(=O)NCc2noc(c2)c2ccc(cc2)OC)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1noc(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C18H20N4O3/c1-3-16(22-10-4-9-20-22)18(23)19-12-14-11-17(25-21-14)13-5-7-15(24-2)8-6-13/h4-11,16H,3,12H2,1-2H3,(H,19,23)
• InChIKey: FZKFNBGOTOJJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-2-(pyrazol-1-yl)butanamide
• Synonyms: N-{[5-(4-methoxyphenyl)-3-isoxazolyl]methyl}-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.764193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9670497
• LogD (pH = 7.4): 1.9671519
• Log P: 1.9671549
• Molar Refractivity: 103.7921 cm^3
• Polarizability: 36.595978 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -2.87
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7