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

• ChemBase ID: 356652
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: n1c(noc1C)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Cc1onc(n1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C16H21N3O3/c1-11-18-14(19-22-11)10-17-15(20)13-6-4-5-12(9-13)7-8-16(2,3)21/h4-6,9,21H,7-8,10H2,1-3H3,(H,17,20)
• InChIKey: WPFDLAFKESYOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5490675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7102649
• LogD (pH = 7.4): 1.710265
• Log P: 1.710265
• Molar Refractivity: 84.4421 cm^3
• Polarizability: 31.250137 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.91
• LOG S: -2.19
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 6