3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-methylpyridin-2-yl)propan-2-yl]propanamide

• ChemBase ID: 611786
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(nc(on1)CCC(=O)NC(Cc1ncccc1C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(Cc1ncccc1C)C)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H24N4O2/c1-14-7-4-5-9-17(14)21-24-20(27-25-21)11-10-19(26)23-16(3)13-18-15(2)8-6-12-22-18/h4-9,12,16H,10-11,13H2,1-3H3,(H,23,26)
• InChIKey: QBBGEOLZQTUFAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-methylpyridin-2-yl)propan-2-yl]propanamide
• IUPAC Traditional name: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-methylpyridin-2-yl)propan-2-yl]propanamide
• Synonyms: N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.245273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.717818
• LogD (pH = 7.4): 3.846036
• Log P: 3.8479626
• Molar Refractivity: 115.2722 cm^3
• Polarizability: 40.19376 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -2.09
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 7