N-[3-(4-{[2-(3-chlorophenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-methylbutanamide

• ChemBase ID: 329629
• Molecular Formular: C24H26ClN3O3
• Molecular Mass: 439.93454
• Monoisotopic Mass: 439.16626939
• SMILES: n1c(oc(c1CNC(=O)Cc1cc(Cl)ccc1)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C24H26ClN3O3/c1-15(2)10-23(30)27-20-9-5-7-18(13-20)24-28-21(16(3)31-24)14-26-22(29)12-17-6-4-8-19(25)11-17/h4-9,11,13,15H,10,12,14H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: VBLQBUOBAKSGCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[2-(3-chlorophenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-methylbutanamide
• IUPAC Traditional name: N-[3-(4-{[2-(3-chlorophenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-methylbutanamide
• Synonyms: N-{3-[4-({[(3-chlorophenyl)acetyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.013184
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.27377
• LogD (pH = 7.4): 4.273773
• Log P: 4.273774
• Molar Refractivity: 132.5799 cm^3
• Polarizability: 46.93999 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.07
• LOG S: -7.04
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7