2,6-dimethyl-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase ID: 607970
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)c([nH]c(cc1=O)C)C
• Canonical SMILES: O=c1cc(C)[nH]c(c1C(=O)N1CCCC1c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H20N4O3/c1-12-11-16(25)17(13(2)21-12)20(26)24-10-6-9-15(24)19-22-18(23-27-19)14-7-4-3-5-8-14/h3-5,7-8,11,15H,6,9-10H2,1-2H3,(H,21,25)
• InChIKey: NTKZMWVNWGULHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2,6-dimethyl-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-pyridin-4-one
• Synonyms: 2,6-dimethyl-3-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.780455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.496799
• LogD (pH = 7.4): 2.4967823
• Log P: 2.4967995
• Molar Refractivity: 114.1976 cm^3
• Polarizability: 38.299477 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -3.16
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 3