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

• ChemBase ID: 356481
• Molecular Formular: C26H24N4O4
• Molecular Mass: 456.49316
• Monoisotopic Mass: 456.17975527
• SMILES: n1c(oc(c1CNC(=O)Cc1ccc(cc1)OC)C)c1cc(NC(=O)c2ncccc2)ccc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C26H24N4O4/c1-17-23(16-28-24(31)14-18-9-11-21(33-2)12-10-18)30-26(34-17)19-6-5-7-20(15-19)29-25(32)22-8-3-4-13-27-22/h3-13,15H,14,16H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: OIQSZJQKGSMCKG-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]pyridine-2-carboxamide
• IUPAC Traditional name: N-[3-(4-{[2-(4-methoxyphenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• Synonyms: N-{3-[4-({[(4-methoxyphenyl)acetyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.924802
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1022782
• LogD (pH = 7.4): 3.1022747
• Log P: 3.102287
• Molar Refractivity: 138.6034 cm^3
• Polarizability: 48.90574 Å^3
• Polar Surface Area: 106.35 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: 2.8
• LOG S: -6.06
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 7