3-(3-hydroxy-1,2-oxazol-5-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

• ChemBase ID: 737581
• Molecular Formular: C16H16N4O4
• Molecular Mass: 328.32264
• Monoisotopic Mass: 328.11715501
• SMILES: n1c(noc1CN(C(=O)CCc1cc(no1)O)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)CCc1onc(c1)O
• InChI: InChI=1S/C16H16N4O4/c1-20(15(22)8-7-12-9-13(21)18-23-12)10-14-17-16(19-24-14)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,18,21)
• InChIKey: UCHWPEGGZFBKJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• IUPAC Traditional name: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• Synonyms: 3-(3-hydroxy-5-isoxazolyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.969507
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.200547
• LogD (pH = 7.4): 0.9400625
• Log P: 2.3265958
• Molar Refractivity: 97.3169 cm^3
• Polarizability: 32.38043 Å^3
• Polar Surface Area: 105.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.67
• LOG S: -3.02
• Polar Surface Area: 105.49 Å^2
• Rotatable Bonds: 6