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

• ChemBase ID: 663989
• Molecular Formular: C24H23N5O4
• Molecular Mass: 445.47052
• Monoisotopic Mass: 445.17500424
• SMILES: n1c(oc(c1CNC(=O)c1c(onc1CC)C)C)c1cc(NC(=O)c2ncccc2)ccc1
• Canonical SMILES: CCc1noc(c1C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C24H23N5O4/c1-4-18-21(15(3)33-29-18)23(31)26-13-20-14(2)32-24(28-20)16-8-7-9-17(12-16)27-22(30)19-10-5-6-11-25-19/h5-12H,4,13H2,1-3H3,(H,26,31)(H,27,30)
• InChIKey: QXSFRPPBMPLIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.905627
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6757898
• LogD (pH = 7.4): 2.6757925
• Log P: 2.6758056
• Molar Refractivity: 133.8989 cm^3
• Polarizability: 45.72146 Å^3
• Polar Surface Area: 123.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.16
• LOG S: -6.35
• Polar Surface Area: 123.15 Å^2
• Rotatable Bonds: 6