N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 492848
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(cc(no1)CNC(=O)C(N1CCCC1)c1cnccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-21(20(25-11-4-5-12-25)17-9-6-10-22-14-17)23-15-18-13-19(27-24-18)16-7-2-1-3-8-16/h1-3,6-10,13-14,20H,4-5,11-12,15H2,(H,23,26)
• InChIKey: BJTIENBZGXSJFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-[(5-phenylisoxazol-3-yl)methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.111736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5290664
• LogD (pH = 7.4): 1.8267394
• Log P: 1.9471576
• Molar Refractivity: 103.0797 cm^3
• Polarizability: 40.857258 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -1.75
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6