5-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(3-phenylpropyl)-1,3-benzoxazole

• ChemBase ID: 651319
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)CCCc2ccccc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C23H24N2O2/c26-23(25-15-17-9-11-19(25)13-17)18-10-12-21-20(14-18)24-22(27-21)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,10,12,14,17,19H,4,7-9,11,13,15H2/t17-,19-/m0/s1
• InChIKey: BISKLGQRPIWTFU-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(3-phenylpropyl)-1,3-benzoxazole
• IUPAC Traditional name: 5-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(3-phenylpropyl)-1,3-benzoxazole
• Synonyms: 5-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-2-(3-phenylpropyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.265971
• LogD (pH = 7.4): 4.2659726
• Log P: 4.265973
• Molar Refractivity: 104.5117 cm^3
• Polarizability: 41.228558 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.87
• LOG S: -5.13
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5