2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-yl]-N-(3-fluorophenyl)-2-oxoacetamide

• ChemBase ID: 773991
• Molecular Formular: C16H19FN2O3
• Molecular Mass: 306.3320632
• Monoisotopic Mass: 306.1379707
• SMILES: N1(C(=O)C(=O)Nc2cc(F)ccc2)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: Fc1cccc(c1)NC(=O)C(=O)N1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C16H19FN2O3/c17-11-4-3-5-12(10-11)18-15(20)16(21)19-8-9-22-14-7-2-1-6-13(14)19/h3-5,10,13-14H,1-2,6-9H2,(H,18,20)/t13-,14-/m1/s1
• InChIKey: WJIIUHLLFQAQBC-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-yl]-N-(3-fluorophenyl)-2-oxoacetamide
• IUPAC Traditional name: 2-[(4aR,8aR)-octahydro-1,4-benzoxazin-4-yl]-N-(3-fluorophenyl)-2-oxoacetamide
• Synonyms: N-(3-fluorophenyl)-2-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-yl]-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.969692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1496289
• LogD (pH = 7.4): 2.1495192
• Log P: 2.1496303
• Molar Refractivity: 79.7058 cm^3
• Polarizability: 30.11972 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.68
• LOG S: -2.87
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2