N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 721146
• Molecular Formular: C26H23N5O2
• Molecular Mass: 437.49312
• Monoisotopic Mass: 437.185175
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)CCc1oc(nn1)c1ccc(cc1)c1ccccc1)C
• Canonical SMILES: O=C(NC(c1nc2c([nH]1)cccc2)C)CCc1nnc(o1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H23N5O2/c1-17(25-28-21-9-5-6-10-22(21)29-25)27-23(32)15-16-24-30-31-26(33-24)20-13-11-19(12-14-20)18-7-3-2-4-8-18/h2-14,17H,15-16H2,1H3,(H,27,32)(H,28,29)
• InChIKey: SVDMCDWFFOFNKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[5-(4-biphenylyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.39287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.534394
• LogD (pH = 7.4): 3.6423812
• Log P: 3.644004
• Molar Refractivity: 136.6183 cm^3
• Polarizability: 51.043556 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.84
• LOG S: -6.93
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7