1-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-yl]-2-ethoxyethan-1-one

• ChemBase ID: 774746
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: N1([C@H]2[C@H](OCC1)CCCC2)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C12H21NO3/c1-2-15-9-12(14)13-7-8-16-11-6-4-3-5-10(11)13/h10-11H,2-9H2,1H3/t10-,11-/m1/s1
• InChIKey: HMRCPNZVXCSVET-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-yl]-2-ethoxyethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-octahydro-1,4-benzoxazin-4-yl]-2-ethoxyethanone
• Synonyms: (4aR*,8aR*)-4-(ethoxyacetyl)octahydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.747208
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7957187
• LogD (pH = 7.4): 0.7957187
• Log P: 0.7957187
• Molar Refractivity: 60.6192 cm^3
• Polarizability: 23.992323 Å^3
• Polar Surface Area: 38.77 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: 1.6
• LOG S: -2.23
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3