3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one

• ChemBase ID: 584818
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: c1(nc(on1)CCC(=O)N1CC(C(C1)(O)C)(C)C)c1occc1
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C16H21N3O4/c1-15(2)9-19(10-16(15,3)21)13(20)7-6-12-17-14(18-23-12)11-5-4-8-22-11/h4-5,8,21H,6-7,9-10H2,1-3H3
• InChIKey: FXOBPBSPOXPWPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one
• Synonyms: 1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,4,4-trimethylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.158062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.326606
• LogD (pH = 7.4): 1.3266063
• Log P: 1.3266064
• Molar Refractivity: 93.6821 cm^3
• Polarizability: 32.175976 Å^3
• Polar Surface Area: 92.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.33
• LOG S: -2.67
• Polar Surface Area: 92.6 Å^2
• Rotatable Bonds: 4