2-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]benzamide

• ChemBase ID: 501351
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1c(onc1c1ccccc1)c1c(C(=O)N[C@@H]2[C@H](NC(C)C)CC2)cccc1
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)c1ccccc1c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-14(2)23-18-12-13-19(18)24-21(27)16-10-6-7-11-17(16)22-25-20(26-28-22)15-8-4-3-5-9-15/h3-11,14,18-19,23H,12-13H2,1-2H3,(H,24,27)/t18-,19+/m1/s1
• InChIKey: ZPOVKDCLDJMZCN-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]benzamide
• IUPAC Traditional name: N-[(1S,2R)-2-(isopropylamino)cyclobutyl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
• Synonyms: N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.632301
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7537681
• LogD (pH = 7.4): 1.7954949
• Log P: 4.063263
• Molar Refractivity: 129.9351 cm^3
• Polarizability: 42.527866 Å^3
• Polar Surface Area: 80.05 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: 2.77
• LOG S: -4.31
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6