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

• ChemBase ID: 401026
• Molecular Formular: C27H26N4O5
• Molecular Mass: 486.51914
• Monoisotopic Mass: 486.19031995
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c(nccc1)OC)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: COc1ncccc1C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C27H26N4O5/c1-18-23(17-29-25(33)21-12-8-15-28-26(21)34-2)31-27(36-18)20-11-6-7-13-22(20)30-24(32)14-16-35-19-9-4-3-5-10-19/h3-13,15H,14,16-17H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: KPDYCUAAZBAARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-methoxy-N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)pyridine-3-carboxamide
• Synonyms: 2-methoxy-N-[(5-methyl-2-{2-[(3-phenoxypropanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.45289
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.230402
• LogD (pH = 7.4): 3.2304661
• Log P: 3.2304707
• Molar Refractivity: 145.2285 cm^3
• Polarizability: 51.24887 Å^3
• Polar Surface Area: 115.58 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.88
• LOG S: -6.95
• Polar Surface Area: 115.58 Å^2
• Rotatable Bonds: 9