3-butanamido-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

• ChemBase ID: 624400
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: n1c(oc(n1)CNC(=O)c1cc(NC(=O)CCC)ccc1)c1ccccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-2-7-17(25)22-16-11-6-10-15(12-16)19(26)21-13-18-23-24-20(27-18)14-8-4-3-5-9-14/h3-6,8-12H,2,7,13H2,1H3,(H,21,26)(H,22,25)
• InChIKey: BFNINPUHQGLURE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
• IUPAC Traditional name: 3-butanamido-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
• Synonyms: 3-(butyrylamino)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.687983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2342265
• LogD (pH = 7.4): 2.2342265
• Log P: 2.2342267
• Molar Refractivity: 114.0908 cm^3
• Polarizability: 38.550766 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.6
• LOG S: -3.22
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 7