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

• ChemBase ID: 529092
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1c(onc1CNC(=O)c1ccc(cc1)CCC(O)(C)C)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1noc(n1)C1CC1
• InChI: InChI=1S/C18H23N3O3/c1-18(2,23)10-9-12-3-5-13(6-4-12)16(22)19-11-15-20-17(24-21-15)14-7-8-14/h3-6,14,23H,7-11H2,1-2H3,(H,19,22)
• InChIKey: RLOXVSDNDYGVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.667387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.425462
• LogD (pH = 7.4): 2.4254622
• Log P: 2.4254622
• Molar Refractivity: 91.8413 cm^3
• Polarizability: 34.19929 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: 0.89
• LOG S: -2.36
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 7