N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 352956
• Molecular Formular: C23H22N6O3
• Molecular Mass: 430.45918
• Monoisotopic Mass: 430.17533859
• SMILES: n1c(oc(c1CNC(=O)Cn1ncnc1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)Cn1cncn1
• InChI: InChI=1S/C23H22N6O3/c1-16-20(12-25-22(31)13-29-15-24-14-26-29)28-23(32-16)18-7-9-19(10-8-18)27-21(30)11-17-5-3-2-4-6-17/h2-10,14-15H,11-13H2,1H3,(H,25,31)(H,27,30)
• InChIKey: JBZUFEURHIXPSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2-(1,2,4-triazol-1-yl)acetamide
• Synonyms: N-[4-(5-methyl-4-{[(1H-1,2,4-triazol-1-ylacetyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.677972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6533116
• LogD (pH = 7.4): 1.6535164
• Log P: 1.6535212
• Molar Refractivity: 141.575 cm^3
• Polarizability: 45.082462 Å^3
• Polar Surface Area: 114.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.45
• LOG S: -5.38
• Polar Surface Area: 114.94 Å^2
• Rotatable Bonds: 8