3-(3-hydroxy-3-methylbutyl)-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}benzamide

• ChemBase ID: 766400
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1c(noc1C)c1ccc(CNC(=O)c2cc(CCC(O)(C)C)ccc2)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H25N3O3/c1-15-24-20(25-28-15)18-9-7-17(8-10-18)14-23-21(26)19-6-4-5-16(13-19)11-12-22(2,3)27/h4-10,13,27H,11-12,14H2,1-3H3,(H,23,26)
• InChIKey: HWEFXHIQQJXCPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.835994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5952218
• LogD (pH = 7.4): 3.595222
• Log P: 3.595222
• Molar Refractivity: 120.3425 cm^3
• Polarizability: 41.487446 Å^3
• Polar Surface Area: 88.25 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: 3.37
• LOG S: -4.84
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 7