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

• ChemBase ID: 127609
• Molecular Formular: C29H31N5O3
• Molecular Mass: 497.58814
• Monoisotopic Mass: 497.24268988
• SMILES: n1oc(C)nc1c1cc(C)c(cc1)c1ccc(cc1)C(=O)Nc1ccc(OC)c(c1)N1CCN(C)CC1
• Canonical SMILES: COc1ccc(cc1N1CCN(CC1)C)NC(=O)c1ccc(cc1)c1ccc(cc1C)c1noc(n1)C
• InChI: InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)
• InChIKey: YDBCEBYHYKAFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
• IUPAC Traditional name: N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
• Synonyms: GR-127,935

Database IDs

• CAS Number: 148672-13-3
• PubChem SID: 162221927
• PubChem CID: 107780
• CHEMBL: 15928
• IUPHAR ligand ID: 14
• Wikipedia Title: GR-127,935

CALCULATED PROPERTIES

• Acid pKa: 12.615254
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4790127
• LogD (pH = 7.4): 5.0902023
• Log P: 5.4071445
• Molar Refractivity: 159.1787 cm^3
• Polarizability: 56.47055 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false