2-{3-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]phenoxy}acetamide

• ChemBase ID: 736942
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1([C@H]2[C@H](OCC1)CCCC2)Cc1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C17H24N2O3/c18-17(20)12-22-14-5-3-4-13(10-14)11-19-8-9-21-16-7-2-1-6-15(16)19/h3-5,10,15-16H,1-2,6-9,11-12H2,(H2,18,20)/t15-,16-/m1/s1
• InChIKey: AMUOHXUOJFKLST-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]phenoxy}acetamide
• IUPAC Traditional name: 2-{3-[(4aR,8aR)-octahydro-1,4-benzoxazin-4-ylmethyl]phenoxy}acetamide
• Synonyms: 2-{3-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-ylmethyl]phenoxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43689585
• LogD (pH = 7.4): 1.2280204
• Log P: 1.6239805
• Molar Refractivity: 84.1286 cm^3
• Polarizability: 33.22907 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -2.5
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5