5-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-(2-phenylethyl)-1,3-benzoxazole

• ChemBase ID: 611061
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)CCc2ccccc2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1ccc2c(c1)nc(o2)CCc1ccccc1
• InChI: InChI=1S/C23H24N2O2/c26-23(25-15-17-7-4-8-19(25)13-17)18-10-11-21-20(14-18)24-22(27-21)12-9-16-5-2-1-3-6-16/h1-3,5-6,10-11,14,17,19H,4,7-9,12-13,15H2/t17-,19+/m1/s1
• InChIKey: YWPBKIMOIOSVDW-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-(2-phenylethyl)-1,3-benzoxazole
• IUPAC Traditional name: 5-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-(2-phenylethyl)-1,3-benzoxazole
• Synonyms: 5-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylcarbonyl]-2-(2-phenylethyl)-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: 41.227684 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.9
• LOG S: -5.33
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4