N-[3-(4-{[2-(2-chlorophenoxy)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2,5-dimethylfuran-3-carboxamide

• ChemBase ID: 371161
• Molecular Formular: C26H24ClN3O5
• Molecular Mass: 493.93886
• Monoisotopic Mass: 493.14044856
• SMILES: c1(C(=O)Nc2cc(c3nc(c(o3)C)CNC(=O)COc3c(Cl)cccc3)ccc2)c(oc(c1)C)C
• Canonical SMILES: O=C(COc1ccccc1Cl)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C26H24ClN3O5/c1-15-11-20(16(2)34-15)25(32)29-19-8-6-7-18(12-19)26-30-22(17(3)35-26)13-28-24(31)14-33-23-10-5-4-9-21(23)27/h4-12H,13-14H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: FSXKYDHOPHWVLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[2-(2-chlorophenoxy)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2,5-dimethylfuran-3-carboxamide
• IUPAC Traditional name: N-[3-(4-{[2-(2-chlorophenoxy)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2,5-dimethylfuran-3-carboxamide
• Synonyms: N-{3-[4-({[(2-chlorophenoxy)acetyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-2,5-dimethyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.747433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9177523
• LogD (pH = 7.4): 3.917739
• Log P: 3.917757
• Molar Refractivity: 143.5269 cm^3
• Polarizability: 50.284195 Å^3
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.83
• LOG S: -7.01
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 8