N-[4-(4-{[(2,6-difluorophenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-(methoxymethyl)furan-2-carboxamide

• ChemBase ID: 765386
• Molecular Formular: C25H21F2N3O5
• Molecular Mass: 481.4481464
• Monoisotopic Mass: 481.14492723
• SMILES: n1c(oc(c1CNC(=O)c1c(F)cccc1F)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C25H21F2N3O5/c1-14-20(12-28-24(32)22-18(26)4-3-5-19(22)27)30-25(34-14)15-6-8-16(9-7-15)29-23(31)21-11-10-17(35-21)13-33-2/h3-11H,12-13H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: MOEYAHVBHFSREQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[(2,6-difluorophenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-(methoxymethyl)furan-2-carboxamide
• IUPAC Traditional name: N-[4-(4-{[(2,6-difluorophenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-(methoxymethyl)furan-2-carboxamide
• Synonyms: N-[4-(4-{[(2,6-difluorobenzoyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-(methoxymethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.853274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2530367
• LogD (pH = 7.4): 3.2529001
• Log P: 3.2530434
• Molar Refractivity: 134.886 cm^3
• Polarizability: 45.931114 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: 2.19
• LOG S: -7.11
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 7