(4aR,8aR)-4-[(2-fluoro-4-methoxyphenyl)methyl]-octahydro-2H-1,4-benzoxazine

• ChemBase ID: 525147
• Molecular Formular: C16H22FNO2
• Molecular Mass: 279.3497832
• Monoisotopic Mass: 279.16345717
• SMILES: N1(Cc2c(cc(cc2)OC)F)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C16H22FNO2/c1-19-13-7-6-12(14(17)10-13)11-18-8-9-20-16-5-3-2-4-15(16)18/h6-7,10,15-16H,2-5,8-9,11H2,1H3/t15-,16-/m1/s1
• InChIKey: ITBKIMDGTWEDQQ-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4-[(2-fluoro-4-methoxyphenyl)methyl]-octahydro-2H-1,4-benzoxazine
• IUPAC Traditional name: (4aR,8aR)-4-[(2-fluoro-4-methoxyphenyl)methyl]-octahydro-1,4-benzoxazine
• Synonyms: (4aR*,8aR*)-4-(2-fluoro-4-methoxybenzyl)octahydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8942628
• LogD (pH = 7.4): 3.0206623
• Log P: 3.0956419
• Molar Refractivity: 76.4382 cm^3
• Polarizability: 29.83582 Å^3
• Polar Surface Area: 21.7 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: 2.74
• LOG S: -2.57
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3