5-(3-acetylphenoxymethyl)-N-(1-benzylpiperidin-4-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 317759
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(=O)C)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O4/c1-18(29)20-8-5-9-22(14-20)31-17-23-15-24(27-32-23)25(30)26-21-10-12-28(13-11-21)16-19-6-3-2-4-7-19/h2-9,14-15,21H,10-13,16-17H2,1H3,(H,26,30)
• InChIKey: AOMTWWHFNXCLBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-acetylphenoxymethyl)-N-(1-benzylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(3-acetylphenoxymethyl)-N-(1-benzylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(3-acetylphenoxy)methyl]-N-(1-benzyl-4-piperidinyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.300667
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.27233663
• LogD (pH = 7.4): 1.4807987
• Log P: 2.5936875
• Molar Refractivity: 122.5229 cm^3
• Polarizability: 46.440296 Å^3
• Polar Surface Area: 84.67 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: 2.92
• LOG S: -4.64
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 8