(4aR,8aR)-4-[(5-ethylfuran-2-yl)methyl]-octahydro-2H-1,4-benzoxazine

• ChemBase ID: 774655
• Molecular Formular: C15H23NO2
• Molecular Mass: 249.34862
• Monoisotopic Mass: 249.17287898
• SMILES: N1([C@H]2[C@H](OCC1)CCCC2)Cc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C15H23NO2/c1-2-12-7-8-13(18-12)11-16-9-10-17-15-6-4-3-5-14(15)16/h7-8,14-15H,2-6,9-11H2,1H3/t14-,15-/m1/s1
• InChIKey: CEFOSQKBKDUELF-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4-[(5-ethylfuran-2-yl)methyl]-octahydro-2H-1,4-benzoxazine
• IUPAC Traditional name: (4aR,8aR)-4-[(5-ethylfuran-2-yl)methyl]-octahydro-1,4-benzoxazine
• Synonyms: (4aR*,8aR*)-4-[(5-ethyl-2-furyl)methyl]octahydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0041423
• LogD (pH = 7.4): 2.5950952
• Log P: 2.8929415
• Molar Refractivity: 71.8232 cm^3
• Polarizability: 28.128834 Å^3
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -2.47
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 3