4-(2-methyl-1H-imidazol-1-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one

• ChemBase ID: 314213
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CCCn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)CCCn1ccnc1C
• InChI: InChI=1S/C20H23N5O2/c1-15-21-11-14-24(15)12-6-10-18(26)25-13-5-9-17(25)20-22-19(23-27-20)16-7-3-2-4-8-16/h2-4,7-8,11,14,17H,5-6,9-10,12-13H2,1H3
• InChIKey: BDHAWAALXKDMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
• IUPAC Traditional name: 4-(2-methylimidazol-1-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
• Synonyms: 5-{1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2-pyrrolidinyl}-3-phenyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4451748
• LogD (pH = 7.4): 2.2954898
• Log P: 2.547172
• Molar Refractivity: 112.7579 cm^3
• Polarizability: 39.102207 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.98
• LOG S: -3.56
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 6