N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,5-dimethoxybenzamide

• ChemBase ID: 318552
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c(ccc(c1)OC)OC)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: COc1ccc(cc1C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1)OC
• InChI: InChI=1S/C25H27N3O5/c1-15-21(14-26-24(30)19-13-17(31-2)11-12-22(19)32-3)28-25(33-15)18-9-4-5-10-20(18)27-23(29)16-7-6-8-16/h4-5,9-13,16H,6-8,14H2,1-3H3,(H,26,30)(H,27,29)
• InChIKey: OVQWTKSMYQFJJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,5-dimethoxybenzamide
• IUPAC Traditional name: N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,5-dimethoxybenzamide
• Synonyms: N-[(2-{2-[(cyclobutylcarbonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5701275
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1664596
• LogD (pH = 7.4): 3.16646
• Log P: 3.166463
• Molar Refractivity: 134.8738 cm^3
• Polarizability: 47.344345 Å^3
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.05
• LOG S: -5.74
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 6