2-(3-fluorophenoxymethyl)-N-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 644843
• Molecular Formular: C20H24FN3O4
• Molecular Mass: 389.4206632
• Monoisotopic Mass: 389.17508448
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NC1CCN(C(=O)C(C)C)CC1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NC1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C20H24FN3O4/c1-13(2)20(26)24-8-6-15(7-9-24)22-19(25)17-11-28-18(23-17)12-27-16-5-3-4-14(21)10-16/h3-5,10-11,13,15H,6-9,12H2,1-2H3,(H,22,25)
• InChIKey: JLTCVHMZCSIMJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenoxymethyl)-N-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(3-fluorophenoxymethyl)-N-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(3-fluorophenoxy)methyl]-N-(1-isobutyrylpiperidin-4-yl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.335643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6551964
• LogD (pH = 7.4): 1.6551923
• Log P: 1.6551967
• Molar Refractivity: 99.9134 cm^3
• Polarizability: 38.084015 Å^3
• Polar Surface Area: 84.67 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: 1.04
• LOG S: -2.93
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6