3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide

• ChemBase ID: 396275
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(c2nnc(o2)CCC(=O)NCCc2ccc(cc2)O)c(oc(c1)C)C
• Canonical SMILES: O=C(CCc1nnc(o1)c1cc(oc1C)C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C19H21N3O4/c1-12-11-16(13(2)25-12)19-22-21-18(26-19)8-7-17(24)20-10-9-14-3-5-15(23)6-4-14/h3-6,11,23H,7-10H2,1-2H3,(H,20,24)
• InChIKey: BTDBPWUVNYCSII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide
• IUPAC Traditional name: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide
• Synonyms: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.504586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5930111
• LogD (pH = 7.4): 1.5896735
• Log P: 1.5930539
• Molar Refractivity: 108.2994 cm^3
• Polarizability: 36.762638 Å^3
• Polar Surface Area: 101.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.49
• LOG S: -4.88
• Polar Surface Area: 101.39 Å^2
• Rotatable Bonds: 7