N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 610756
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(C(=O)CC(C(=O)NCc2cc(no2)CC(C)C)C1)Cc1cnccc1
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)C1CC(=O)N(C1)Cc1cccnc1)C
• InChI: InChI=1S/C19H24N4O3/c1-13(2)6-16-8-17(26-22-16)10-21-19(25)15-7-18(24)23(12-15)11-14-4-3-5-20-9-14/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,21,25)
• InChIKey: YJSQJLPIGZLVEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[(3-isobutyl-5-isoxazolyl)methyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.239672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4464891
• LogD (pH = 7.4): 0.51775604
• Log P: 0.5187663
• Molar Refractivity: 96.7152 cm^3
• Polarizability: 36.900246 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.09
• LOG S: -1.73
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7