N-[3-(4-{[2-(dimethyl-1,2-oxazol-4-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-(4-methylphenoxy)acetamide

• ChemBase ID: 326409
• Molecular Formular: C27H28N4O5
• Molecular Mass: 488.53502
• Monoisotopic Mass: 488.20597002
• SMILES: n1c(oc(c1CNC(=O)Cc1c(onc1C)C)C)c1cc(NC(=O)COc2ccc(cc2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1oc(c(n1)CNC(=O)Cc1c(C)noc1C)C)COc1ccc(cc1)C
• InChI: InChI=1S/C27H28N4O5/c1-16-8-10-22(11-9-16)34-15-26(33)29-21-7-5-6-20(12-21)27-30-24(19(4)35-27)14-28-25(32)13-23-17(2)31-36-18(23)3/h5-12H,13-15H2,1-4H3,(H,28,32)(H,29,33)
• InChIKey: NVBIZZKASMRPSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[2-(dimethyl-1,2-oxazol-4-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-(4-methylphenoxy)acetamide
• IUPAC Traditional name: N-[3-(4-{[2-(dimethyl-1,2-oxazol-4-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-(4-methylphenoxy)acetamide
• Synonyms: 2-(3,5-dimethyl-4-isoxazolyl)-N-{[5-methyl-2-(3-{[(4-methylphenoxy)acetyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.391239
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9633558
• LogD (pH = 7.4): 2.9634027
• Log P: 2.9634078
• Molar Refractivity: 146.1851 cm^3
• Polarizability: 51.11456 Å^3
• Polar Surface Area: 119.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.33
• LOG S: -7.01
• Polar Surface Area: 119.49 Å^2
• Rotatable Bonds: 9