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

• ChemBase ID: 351071
• Molecular Formular: C26H31N3O4
• Molecular Mass: 449.54204
• Monoisotopic Mass: 449.23145649
• SMILES: c1(nc(c(o1)C)CNC(=O)CC(C)(C)C)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)CC(C)(C)C)CCOc1ccccc1
• InChI: InChI=1S/C26H31N3O4/c1-18-22(17-27-24(31)16-26(2,3)4)29-25(33-18)20-12-8-9-13-21(20)28-23(30)14-15-32-19-10-6-5-7-11-19/h5-13H,14-17H2,1-4H3,(H,27,31)(H,28,30)
• InChIKey: XHNSIYWNZGSVLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)butanamide
• IUPAC Traditional name: 3,3-dimethyl-N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)butanamide
• Synonyms: 3,3-dimethyl-N-[(5-methyl-2-{2-[(3-phenoxypropanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.649654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.88935
• LogD (pH = 7.4): 3.8893507
• Log P: 3.889353
• Molar Refractivity: 138.1898 cm^3
• Polarizability: 49.439636 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.88
• LOG S: -6.6
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 10