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

• ChemBase ID: 439834
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(c2nnc(o2)CCC(=O)NCc2cc(OC)ccc2)c(oc(c1)C)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C19H21N3O4/c1-12-9-16(13(2)25-12)19-22-21-18(26-19)8-7-17(23)20-11-14-5-4-6-15(10-14)24-3/h4-6,9-10H,7-8,11H2,1-3H3,(H,20,23)
• InChIKey: HALUFONSUFPXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.767434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4502867
• LogD (pH = 7.4): 1.4502867
• Log P: 1.4502867
• Molar Refractivity: 108.0267 cm^3
• Polarizability: 36.83063 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.01
• LOG S: -4.51
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 6