(1S,4S)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 367942
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: N1([C@@H]2C[C@@H](C1)CC2)Cc1cc(no1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(c1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C16H18N2O/c1-2-4-13(5-3-1)16-9-15(19-17-16)11-18-10-12-6-7-14(18)8-12/h1-5,9,12,14H,6-8,10-11H2/t12-,14-/m0/s1
• InChIKey: CLLMMMZJCDTBDP-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-[(3-phenyl-5-isoxazolyl)methyl]-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.07405804
• LogD (pH = 7.4): 1.5893768
• Log P: 3.033838
• Molar Refractivity: 75.2366 cm^3
• Polarizability: 30.255821 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -3.65
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3