N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide

• ChemBase ID: 315306
• Molecular Formular: C16H20F4N2O2
• Molecular Mass: 348.3358128
• Monoisotopic Mass: 348.14609077
• SMILES: C(Oc1c(C(=O)N[C@@H]2[C@H](NC(C)C)CC2)cccc1)(C(F)F)(F)F
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)c1ccccc1OC(C(F)F)(F)F)C
• InChI: InChI=1S/C16H20F4N2O2/c1-9(2)21-11-7-8-12(11)22-14(23)10-5-3-4-6-13(10)24-16(19,20)15(17)18/h3-6,9,11-12,15,21H,7-8H2,1-2H3,(H,22,23)/t11-,12+/m1/s1
• InChIKey: HRIDZBAFFUFYLI-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045212
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.058110394
• LogD (pH = 7.4): 0.88238937
• Log P: 3.1386764
• Molar Refractivity: 80.395 cm^3
• Polarizability: 30.333025 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -3.85
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6