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

• ChemBase ID: 482136
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: n1c(onc1C)C(NC(=O)c1ccc(cc1)CCC(O)(C)C)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H25N3O3/c1-5-15(17-19-12(2)21-24-17)20-16(22)14-8-6-13(7-9-14)10-11-18(3,4)23/h6-9,15,23H,5,10-11H2,1-4H3,(H,20,22)
• InChIKey: QCSQKVNUMXDCIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.700032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7279696
• LogD (pH = 7.4): 2.72797
• Log P: 2.72797
• Molar Refractivity: 93.46 cm^3
• Polarizability: 34.918728 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: 1.79
• LOG S: -3.15
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 7