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

• ChemBase ID: 330770
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: n1c(oc(c1CNC(=O)CCC(C)C)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CC(CCC(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)CC(C)C)C
• InChI: InChI=1S/C22H31N3O3/c1-14(2)9-10-20(26)23-13-19-16(5)28-22(25-19)17-7-6-8-18(12-17)24-21(27)11-15(3)4/h6-8,12,14-15H,9-11,13H2,1-5H3,(H,23,26)(H,24,27)
• InChIKey: KUFSRLRKCFPLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.826523
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7120774
• LogD (pH = 7.4): 3.7120817
• Log P: 3.712082
• Molar Refractivity: 121.4307 cm^3
• Polarizability: 42.84701 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.57
• LOG S: -5.95
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7