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

• ChemBase ID: 314448
• Molecular Formular: C23H20N4O4
• Molecular Mass: 416.4293
• Monoisotopic Mass: 416.14845514
• SMILES: n1c(oc(c1CNC(=O)c1c(cco1)C)C)c1cc(NC(=O)c2ncccc2)ccc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1occc1C)c1cccc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C23H20N4O4/c1-14-9-11-30-20(14)22(29)25-13-19-15(2)31-23(27-19)16-6-5-7-17(12-16)26-21(28)18-8-3-4-10-24-18/h3-12H,13H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: QDCWOJYWKGQSHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-methyl-4-{[(3-methylfuran-2-yl)formamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[3-(5-methyl-4-{[(3-methylfuran-2-yl)formamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• Synonyms: N-[3-(5-methyl-4-{[(3-methyl-2-furoyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.933059
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8534522
• LogD (pH = 7.4): 2.8534486
• Log P: 2.8534608
• Molar Refractivity: 125.5209 cm^3
• Polarizability: 42.987602 Å^3
• Polar Surface Area: 110.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.32
• LOG S: -6.17
• Polar Surface Area: 110.26 Å^2
• Rotatable Bonds: 6