3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase ID: 461893
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(nc(on1)CCC(=O)NCc1cc(no1)CC(C)C)c1c(C)cccc1
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)CCc1onc(n1)c1ccccc1C)C
• InChI: InChI=1S/C20H24N4O3/c1-13(2)10-15-11-16(26-23-15)12-21-18(25)8-9-19-22-20(24-27-19)17-7-5-4-6-14(17)3/h4-7,11,13H,8-10,12H2,1-3H3,(H,21,25)
• InChIKey: FOBGLOGNXVFWDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC Traditional name: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}propanamide
• Synonyms: N-[(3-isobutylisoxazol-5-yl)methyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4212675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.738237
• LogD (pH = 7.4): 3.7382393
• Log P: 3.7382398
• Molar Refractivity: 113.4794 cm^3
• Polarizability: 38.92619 Å^3
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.17
• LOG S: -3.74
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 8