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

• ChemBase ID: 360413
• Molecular Formular: C26H25N3O5
• Molecular Mass: 459.4938
• Monoisotopic Mass: 459.17942092
• SMILES: n1c(oc(c1CNC(=O)Cc1ccc(cc1)OC)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C26H25N3O5/c1-16-22(11-12-33-16)25(31)28-20-6-4-5-19(14-20)26-29-23(17(2)34-26)15-27-24(30)13-18-7-9-21(32-3)10-8-18/h4-12,14H,13,15H2,1-3H3,(H,27,30)(H,28,31)
• InChIKey: KXCVKHMXAQPBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 48.442745 Å^3
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.805464
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2739112
• LogD (pH = 7.4): 3.2738996
• Log P: 3.273916
• Molar Refractivity: 138.7954 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: 2.64
• LOG S: -6.08