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

• ChemBase ID: 537822
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: n1c(onc1CNC(=O)c1cc(CCC(O)(C)C)ccc1)C1OCCC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H25N3O4/c1-19(2,24)9-8-13-5-3-6-14(11-13)17(23)20-12-16-21-18(26-22-16)15-7-4-10-25-15/h3,5-6,11,15,24H,4,7-10,12H2,1-2H3,(H,20,23)
• InChIKey: PPIRQGOVZWJWHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.530815
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0304804
• LogD (pH = 7.4): 2.0304804
• Log P: 2.0304804
• Molar Refractivity: 98.1818 cm^3
• Polarizability: 36.829376 Å^3
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.59
• LOG S: -2.33
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 7