N,N-dimethyl-N'-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)butanediamide

• ChemBase ID: 351921
• Molecular Formular: C25H28N4O4
• Molecular Mass: 448.51422
• Monoisotopic Mass: 448.2110554
• SMILES: n1c(oc(c1CNC(=O)CCC(=O)N(C)C)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccc(cc1)NC(=O)Cc1ccccc1)CCC(=O)N(C)C
• InChI: InChI=1S/C25H28N4O4/c1-17-21(16-26-22(30)13-14-24(32)29(2)3)28-25(33-17)19-9-11-20(12-10-19)27-23(31)15-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: BMJFRMSNBBZBQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-N'-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)butanediamide
• IUPAC Traditional name: N,N-dimethyl-N'-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)succinamide
• Synonyms: N,N-dimethyl-N'-[(5-methyl-2-{4-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.320017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7028732
• LogD (pH = 7.4): 1.7028776
• Log P: 1.7028781
• Molar Refractivity: 136.5075 cm^3
• Polarizability: 48.12893 Å^3
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.59
• LOG S: -5.33
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 9