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

• ChemBase ID: 410815
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N1(C(=O)CC(C(=O)NCc2cc(no2)C(C)C)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C18H22N4O3/c1-12(2)16-8-15(25-21-16)9-20-18(24)13-7-17(23)22(10-13)11-14-5-3-4-6-19-14/h3-6,8,12-13H,7,9-11H2,1-2H3,(H,20,24)
• InChIKey: STLDLJYESYESOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[(3-isopropylisoxazol-5-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -1.04
• Polar Surface Area: 88.33 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.174681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.393948
• LogD (pH = 7.4): 0.41140848
• Log P: 0.4116367
• Molar Refractivity: 91.6179 cm^3
• Polarizability: 35.067 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6