N-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}oxolane-3-carboxamide

• ChemBase ID: 771341
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: n1c(noc1c1cc(NC(=O)C2COCC2)ccc1)c1c(C)cccc1
• Canonical SMILES: O=C(C1COCC1)Nc1cccc(c1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H19N3O3/c1-13-5-2-3-8-17(13)18-22-20(26-23-18)14-6-4-7-16(11-14)21-19(24)15-9-10-25-12-15/h2-8,11,15H,9-10,12H2,1H3,(H,21,24)
• InChIKey: BCXMRBWKJIVIGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}oxolane-3-carboxamide
• Synonyms: N-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}tetrahydrofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 38.12388 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.5777025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0601907
• LogD (pH = 7.4): 4.0601907
• Log P: 4.0601907
• Molar Refractivity: 121.0867 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -4.38