N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-3-propanamidobenzamide

• ChemBase ID: 779751
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1oc(cc1CC(C)C)CNC(=O)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCc1onc(c1)CC(C)C
• InChI: InChI=1S/C18H23N3O3/c1-4-17(22)20-14-7-5-6-13(9-14)18(23)19-11-16-10-15(21-24-16)8-12(2)3/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,19,23)(H,20,22)
• InChIKey: RVOYVRSCZXSAJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-3-propanamidobenzamide
• IUPAC Traditional name: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-3-propanamidobenzamide
• Synonyms: N-[(3-isobutylisoxazol-5-yl)methyl]-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.721479
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5583189
• LogD (pH = 7.4): 2.5583215
• Log P: 2.5583217
• Molar Refractivity: 93.8231 cm^3
• Polarizability: 34.60146 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: 2.38
• LOG S: -3.63
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7