3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(thiophen-2-yl)ethyl]propanamide

• ChemBase ID: 672336
• Molecular Formular: C24H23N3O2S
• Molecular Mass: 417.52332
• Monoisotopic Mass: 417.15109799
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)NC(c1sccc1)C
• Canonical SMILES: O=C(NC(c1cccs1)C)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H23N3O2S/c1-17(21-8-5-15-30-21)25-22(28)13-14-23-26-27-24(29-23)16-18-9-11-20(12-10-18)19-6-3-2-4-7-19/h2-12,15,17H,13-14,16H2,1H3,(H,25,28)
• InChIKey: UPVLHVPMCKCBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(thiophen-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(thiophen-2-yl)ethyl]propanamide
• Synonyms: 3-[5-(4-biphenylylmethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(2-thienyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.598715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9779058
• LogD (pH = 7.4): 3.977906
• Log P: 3.977906
• Molar Refractivity: 119.2566 cm^3
• Polarizability: 46.390965 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.26
• LOG S: -6.82
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 8