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

• ChemBase ID: 689990
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: n1c(noc1COC)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C17H23N3O4/c1-17(2,22)8-7-12-5-4-6-13(9-12)16(21)18-10-14-19-15(11-23-3)24-20-14/h4-6,9,22H,7-8,10-11H2,1-3H3,(H,18,21)
• InChIKey: GNHHGFLTTRFHCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.531242
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4806951
• LogD (pH = 7.4): 1.4806952
• Log P: 1.4806952
• Molar Refractivity: 90.8955 cm^3
• Polarizability: 33.881477 Å^3
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.75
• LOG S: -2.27
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 8