N-methyl-5-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 585988
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: n1c(noc1C(C)C)CN(C(=O)C1CN(C(=O)C1)Cc1cnccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C18H23N5O3/c1-12(2)17-20-15(21-26-17)11-22(3)18(25)14-7-16(24)23(10-14)9-13-5-4-6-19-8-13/h4-6,8,12,14H,7,9-11H2,1-3H3
• InChIKey: PEHROTWNFUJFPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5908865
• LogD (pH = 7.4): 0.662708
• Log P: 0.6637249
• Molar Refractivity: 95.6933 cm^3
• Polarizability: 36.059788 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.74
• LOG S: -1.18
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 6