5-(4-acetylphenoxymethyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 582986
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1noc(c1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H23N3O4/c1-14-5-4-10-23-20(14)11-15(2)24-22(27)21-12-19(29-25-21)13-28-18-8-6-17(7-9-18)16(3)26/h4-10,12,15H,11,13H2,1-3H3,(H,24,27)
• InChIKey: XWKOFYBAXDPZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-acetylphenoxymethyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(4-acetylphenoxymethyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-acetylphenoxy)methyl]-N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.300462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4684076
• LogD (pH = 7.4): 2.5957696
• Log P: 2.59769
• Molar Refractivity: 108.5521 cm^3
• Polarizability: 41.0012 Å^3
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.43
• LOG S: -5.08
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 8