(4aR,8aR)-4-{[2-(difluoromethoxy)phenyl]methyl}-octahydro-2H-1,4-benzoxazine

• ChemBase ID: 761117
• Molecular Formular: C16H21F2NO2
• Molecular Mass: 297.3402464
• Monoisotopic Mass: 297.15403536
• SMILES: N1(Cc2c(OC(F)F)cccc2)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: FC(Oc1ccccc1CN1CCO[C@H]2[C@H]1CCCC2)F
• InChI: InChI=1S/C16H21F2NO2/c17-16(18)21-14-7-3-1-5-12(14)11-19-9-10-20-15-8-4-2-6-13(15)19/h1,3,5,7,13,15-16H,2,4,6,8-11H2/t13-,15-/m1/s1
• InChIKey: MEZBYRIGBZYSRO-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4-{[2-(difluoromethoxy)phenyl]methyl}-octahydro-2H-1,4-benzoxazine
• IUPAC Traditional name: (4aR,8aR)-4-{[2-(difluoromethoxy)phenyl]methyl}-octahydro-1,4-benzoxazine
• Synonyms: (4aR*,8aR*)-4-[2-(difluoromethoxy)benzyl]octahydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4641082
• LogD (pH = 7.4): 3.7598906
• Log P: 3.879698
• Molar Refractivity: 76.2307 cm^3
• Polarizability: 29.616528 Å^3
• Polar Surface Area: 21.7 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: 2.82
• LOG S: -2.77
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4