2-(2-fluorophenyl)-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]benzamide

• ChemBase ID: 364194
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: C(=O)(c1c(c2c(F)cccc2)cccc1)N[C@@H]1[C@H](NC2CCOCC2)CC1
• Canonical SMILES: O=C(c1ccccc1c1ccccc1F)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C22H25FN2O2/c23-19-8-4-3-6-17(19)16-5-1-2-7-18(16)22(26)25-21-10-9-20(21)24-15-11-13-27-14-12-15/h1-8,15,20-21,24H,9-14H2,(H,25,26)/t20-,21+/m1/s1
• InChIKey: MYWTVXQTCHDRRX-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]benzamide
• IUPAC Traditional name: 2-(2-fluorophenyl)-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]benzamide
• Synonyms: 2'-fluoro-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]-2-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.386532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.23160166
• LogD (pH = 7.4): 0.75121534
• Log P: 2.9596038
• Molar Refractivity: 103.467 cm^3
• Polarizability: 41.097157 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.63
• LOG S: -4.13
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5