{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase ID: 578956
• Molecular Formular: C25H24N4O2
• Molecular Mass: 412.48366
• Monoisotopic Mass: 412.18992603
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN(C(c1nocc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H24N4O2/c1-18(22-12-13-30-27-22)28(2)16-21-17-29(15-19-8-4-3-5-9-19)26-25(21)24-14-20-10-6-7-11-23(20)31-24/h3-14,17-18H,15-16H2,1-2H3
• InChIKey: KFENEJSDIYTKHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC Traditional name: {[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• Synonyms: N-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.451632
• LogD (pH = 7.4): 4.785089
• Log P: 4.918431
• Molar Refractivity: 131.6258 cm^3
• Polarizability: 48.35126 Å^3
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.48
• LOG S: -3.98
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 7