6-(4-butylphenyl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase ID: 768276
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1c(onc1CNC(=O)c1cnc(c2ccc(cc2)CCCC)cc1)C(C)C
• Canonical SMILES: CCCCc1ccc(cc1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C22H26N4O2/c1-4-5-6-16-7-9-17(10-8-16)19-12-11-18(13-23-19)21(27)24-14-20-25-22(15(2)3)28-26-20/h7-13,15H,4-6,14H2,1-3H3,(H,24,27)
• InChIKey: GAUKNNXODRDLKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-butylphenyl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-(4-butylphenyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-(4-butylphenyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.566348
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9660077
• LogD (pH = 7.4): 4.967559
• Log P: 4.967579
• Molar Refractivity: 109.8661 cm^3
• Polarizability: 42.48713 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.42
• LOG S: -5.73
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 8