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

• ChemBase ID: 326401
• Molecular Formular: C23H32N4O4
• Molecular Mass: 428.52458
• Monoisotopic Mass: 428.24235552
• SMILES: n1c(oc(c1CNC(=O)C(NC(=O)C)C(C)C)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)C(C(C)C)NC(=O)C)C
• InChI: InChI=1S/C23H32N4O4/c1-13(2)10-20(29)26-18-9-7-8-17(11-18)23-27-19(15(5)31-23)12-24-22(30)21(14(3)4)25-16(6)28/h7-9,11,13-14,21H,10,12H2,1-6H3,(H,24,30)(H,25,28)(H,26,29)
• InChIKey: GQJFRRVBHRAPOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-methyl-N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)butanamide
• IUPAC Traditional name: 2-acetamido-3-methyl-N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)butanamide
• Synonyms: N~2~-acetyl-N~1~-[(5-methyl-2-{3-[(3-methylbutanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]valinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.33023
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1863613
• LogD (pH = 7.4): 2.1863613
• Log P: 2.1863658
• Molar Refractivity: 129.3462 cm^3
• Polarizability: 45.911682 Å^3
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.11
• LOG S: -4.75
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 7