4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{2-[methyl(phenyl)amino]propyl}butanamide

• ChemBase ID: 761861
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(nc(on1)CCCC(=O)NCC(N(c1ccccc1)C)C)c1occc1
• Canonical SMILES: O=C(NCC(N(c1ccccc1)C)C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C20H24N4O3/c1-15(24(2)16-8-4-3-5-9-16)14-21-18(25)11-6-12-19-22-20(23-27-19)17-10-7-13-26-17/h3-5,7-10,13,15H,6,11-12,14H2,1-2H3,(H,21,25)
• InChIKey: UTOGMYGXIBLKOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{2-[methyl(phenyl)amino]propyl}butanamide
• IUPAC Traditional name: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{2-[methyl(phenyl)amino]propyl}butanamide
• Synonyms: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-{2-[methyl(phenyl)amino]propyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.246594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4355898
• LogD (pH = 7.4): 3.4787717
• Log P: 3.479351
• Molar Refractivity: 114.0664 cm^3
• Polarizability: 39.28221 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -4.38
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 9