5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 497902
• Molecular Formular: C22H21N5O3
• Molecular Mass: 403.43384
• Monoisotopic Mass: 403.16443956
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H21N5O3/c1-16-7-8-19(13-24-16)29-15-20-11-21(26-30-20)22(28)23-10-9-17-12-25-27(14-17)18-5-3-2-4-6-18/h2-8,11-14H,9-10,15H2,1H3,(H,23,28)
• InChIKey: GIMLQWSPZHJRPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.17652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0886593
• LogD (pH = 7.4): 2.2939675
• Log P: 2.2974114
• Molar Refractivity: 112.2203 cm^3
• Polarizability: 42.489742 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.76
• LOG S: -6.55
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8