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

• ChemBase ID: 847459
• Molecular Formular: C24H26N2O2
• Molecular Mass: 374.47544
• Monoisotopic Mass: 374.19942808
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)CCCc2ccccc2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C24H26N2O2/c27-24(26-16-18-9-4-10-20(26)14-18)19-12-13-22-21(15-19)25-23(28-22)11-5-8-17-6-2-1-3-7-17/h1-3,6-7,12-13,15,18,20H,4-5,8-11,14,16H2/t18-,20+/m1/s1
• InChIKey: RWBAWVSZZGNTAQ-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-(3-phenylpropyl)-1,3-benzoxazole
• IUPAC Traditional name: 5-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-(3-phenylpropyl)-1,3-benzoxazole
• Synonyms: 5-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylcarbonyl]-2-(3-phenylpropyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.71054
• LogD (pH = 7.4): 4.7105417
• Log P: 4.7105417
• Molar Refractivity: 109.1127 cm^3
• Polarizability: 43.073353 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: 4.43
• LOG S: -5.77
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5