N-(2-methyl-1-{3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl}propyl)acetamide

• ChemBase ID: 576901
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(nc(no1)Cc1cc(ccc1)C)C(NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)NC(c1onc(n1)Cc1cccc(c1)C)C(C)C
• InChI: InChI=1S/C16H21N3O2/c1-10(2)15(17-12(4)20)16-18-14(19-21-16)9-13-7-5-6-11(3)8-13/h5-8,10,15H,9H2,1-4H3,(H,17,20)
• InChIKey: XZDAIWNMPSPFHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1-{3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl}propyl)acetamide
• IUPAC Traditional name: N-(2-methyl-1-{3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl}propyl)acetamide
• Synonyms: N-{2-methyl-1-[3-(3-methylbenzyl)-1,2,4-oxadiazol-5-yl]propyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.494244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1860228
• LogD (pH = 7.4): 3.1860197
• Log P: 3.186023
• Molar Refractivity: 81.7953 cm^3
• Polarizability: 30.815432 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -2.9
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5