N-(3-cyanophenyl)-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide

• ChemBase ID: 5466
• Molecular Formular: C24H18N4O2
• Molecular Mass: 394.42532
• Monoisotopic Mass: 394.14297584
• SMILES: N#Cc1cccc(c1)NC(=O)c1ccc(cc1)c1cc(c2oc(C)nn2)ccc1C
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)c1ccc(cc1)c1cc(ccc1C)c1nnc(o1)C
• InChI: InChI=1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29)
• InChIKey: PMMLSQFPBFKLHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyanophenyl)-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
• IUPAC Traditional name: N-(3-cyanophenyl)-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
• Synonyms: N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-biphenylcarboxamide

Database IDs

• PubChem SID: 99444304; 160968894
• PubChem CID: 10200651

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.044535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.211147
• LogD (pH = 7.4): 4.211055
• Log P: 4.2111483
• Molar Refractivity: 127.9584 cm^3
• Polarizability: 44.645428 Å^3
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.18
• LOG S: -3.85
• Solubility (Water): 5.51e-02 g/l

DETAILS

DrugBank - DB07833

Drug information: experimental