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

• ChemBase ID: 825770
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-15(26)22-18-11-9-16(10-12-18)14-25-13-5-8-19(25)21-23-20(24-27-21)17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-14H2,1H3,(H,22,26)
• InChIKey: XEGMMIWKRUBQIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8447909
• LogD (pH = 7.4): 3.4913177
• Log P: 3.8530815
• Molar Refractivity: 116.7168 cm^3
• Polarizability: 40.18873 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.84
• LOG S: -4.26
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5