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

• ChemBase ID: 335551
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(nc(c(o1)C)CNC(=O)CC(C)(C)C)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(CC(C)(C)C)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1
• InChI: InChI=1S/C22H29N3O3/c1-14-18(13-23-19(26)12-22(2,3)4)25-21(28-14)16-10-5-6-11-17(16)24-20(27)15-8-7-9-15/h5-6,10-11,15H,7-9,12-13H2,1-4H3,(H,23,26)(H,24,27)
• InChIKey: ZPFGJWMAGHCONC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.608392
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3597984
• LogD (pH = 7.4): 3.3597991
• Log P: 3.3598018
• Molar Refractivity: 119.5285 cm^3
• Polarizability: 42.122684 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -5.54
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7