N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-4-methyl-2-oxopentanamide

• ChemBase ID: 742804
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: n1c(oc(c1CNC(=O)C(=O)CC(C)C)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)C(=O)CC(C)C)C
• InChI: InChI=1S/C20H25N3O5/c1-12(2)8-17(24)19(26)21-10-16-13(3)28-20(23-16)14-6-5-7-15(9-14)22-18(25)11-27-4/h5-7,9,12H,8,10-11H2,1-4H3,(H,21,26)(H,22,25)
• InChIKey: STVGIVXICDQBRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.789775
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9504832
• LogD (pH = 7.4): 1.9504719
• Log P: 1.9504879
• Molar Refractivity: 114.8526 cm^3
• Polarizability: 39.969738 Å^3
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.53
• LOG S: -4.97
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 7