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

• ChemBase ID: 393978
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)CCCC)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C19H24N2O2/c1-2-3-7-18-20-16-11-14(8-9-17(16)23-18)19(22)21-12-13-5-4-6-15(21)10-13/h8-9,11,13,15H,2-7,10,12H2,1H3/t13-,15+/m1/s1
• InChIKey: NOUBPMSJIYKBCP-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.576736
• LogD (pH = 7.4): 3.5767376
• Log P: 3.5767376
• Molar Refractivity: 89.0177 cm^3
• Polarizability: 35.38116 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: 3.54
• LOG S: -4.22
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2