(1R,9aR)-1-[2-(1,2-oxazol-5-yl)phenoxymethyl]-octahydro-1H-quinolizine

• ChemBase ID: 694070
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1(c2c(OC[C@H]3[C@@H]4N(CCC3)CCCC4)cccc2)oncc1
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)COc1ccccc1c1ccno1
• InChI: InChI=1S/C19H24N2O2/c1-2-9-18(16(7-1)19-10-11-20-23-19)22-14-15-6-5-13-21-12-4-3-8-17(15)21/h1-2,7,9-11,15,17H,3-6,8,12-14H2/t15-,17+/m0/s1
• InChIKey: KCXONRVLTOIZAX-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-[2-(1,2-oxazol-5-yl)phenoxymethyl]-octahydro-1H-quinolizine
• IUPAC Traditional name: (1R,9aR)-1-[2-(1,2-oxazol-5-yl)phenoxymethyl]-octahydro-1H-quinolizine
• Synonyms: (1R,9aR)-1-{[2-(5-isoxazolyl)phenoxy]methyl}octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.21841753
• LogD (pH = 7.4): 0.99999726
• Log P: 3.1864433
• Molar Refractivity: 90.9594 cm^3
• Polarizability: 36.449093 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.56
• LOG S: -3.51
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 4