N-{3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl}-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide

• ChemBase ID: 129394
• Molecular Formular: C28H30N4O4
• Molecular Mass: 486.5622
• Monoisotopic Mass: 486.22670546
• SMILES: CN(C)CCOc1cc(ccc1OC)NC(=O)c1ccc(cc1)c1ccc(cc1C)c1noc(C)n1
• Canonical SMILES: COc1ccc(cc1OCCN(C)C)NC(=O)c1ccc(cc1)c1ccc(cc1C)c1noc(n1)C
• InChI: InChI=1S/C28H30N4O4/c1-18-16-22(27-29-19(2)36-31-27)10-12-24(18)20-6-8-21(9-7-20)28(33)30-23-11-13-25(34-5)26(17-23)35-15-14-32(3)4/h6-13,16-17H,14-15H2,1-5H3,(H,30,33)
• InChIKey: JRNUKVFYILMMLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl}-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
• IUPAC Traditional name: N-{3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl}-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
• Synonyms: SB-216,641

Database IDs

• CAS Number: 170230-39-4
• PubChem SID: 162223688
• PubChem CID: 3292447
• IUPHAR ligand ID: 28
• Wikipedia Title: SB-216,641

CALCULATED PROPERTIES

• Acid pKa: 11.545984
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1210182
• LogD (pH = 7.4): 3.8693051
• Log P: 5.182182
• Molar Refractivity: 153.1823 cm^3
• Polarizability: 54.889763 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false