N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 465770
• Molecular Formular: C19H16N4O3
• Molecular Mass: 348.35534
• Monoisotopic Mass: 348.12224039
• SMILES: c1(cc(no1)CNC(=O)c1cc(Cn2nccc2)ccc1)c1occc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C19H16N4O3/c24-19(15-5-1-4-14(10-15)13-23-8-3-7-21-23)20-12-16-11-18(26-22-16)17-6-2-9-25-17/h1-11H,12-13H2,(H,20,24)
• InChIKey: QXGXSIPWZQGUGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.607656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9977355
• LogD (pH = 7.4): 1.9978573
• Log P: 1.9978589
• Molar Refractivity: 106.4861 cm^3
• Polarizability: 36.576565 Å^3
• Polar Surface Area: 86.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -3.6
• Polar Surface Area: 86.09 Å^2
• Rotatable Bonds: 6