4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)benzamide

• ChemBase ID: 356228
• Molecular Formular: C26H27N3O5
• Molecular Mass: 461.50968
• Monoisotopic Mass: 461.19507098
• SMILES: n1c(oc(c1CNC(=O)c1ccc(C#CC(O)(C)C)cc1)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C26H27N3O5/c1-17-22(15-27-24(31)19-10-8-18(9-11-19)12-13-26(2,3)32)29-25(34-17)20-6-5-7-21(14-20)28-23(30)16-33-4/h5-11,14,32H,15-16H2,1-4H3,(H,27,31)(H,28,30)
• InChIKey: UBOYWKXHUFDJOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)benzamide
• Synonyms: 4-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-[(2-{3-[(methoxyacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 3
• Log P: 1.18
• LOG S: -7.23
• Polar Surface Area: 113.69 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.684977
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4869604
• LogD (pH = 7.4): 2.4869628
• Log P: 2.486965
• Molar Refractivity: 137.9054 cm^3
• Polarizability: 48.75755 Å^3
• Polar Surface Area: 113.69 Å^2
• Rotatable Bonds: 9