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

• ChemBase ID: 318768
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: n1c(oc(c1CNC(=O)CCC)C)c1cc(NC(=O)COc2ccc(cc2)C)ccc1
• Canonical SMILES: CCCC(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C24H27N3O4/c1-4-6-22(28)25-14-21-17(3)31-24(27-21)18-7-5-8-19(13-18)26-23(29)15-30-20-11-9-16(2)10-12-20/h5,7-13H,4,6,14-15H2,1-3H3,(H,25,28)(H,26,29)
• InChIKey: ZMUOZNMNYYWHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.450532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.578691
• LogD (pH = 7.4): 3.5786917
• Log P: 3.5786955
• Molar Refractivity: 129.5079 cm^3
• Polarizability: 45.676495 Å^3
• Polar Surface Area: 93.46 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: 3.2
• LOG S: -6.12
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 7