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

• ChemBase ID: 733278
• Molecular Formular: C15H25N3O
• Molecular Mass: 263.3785
• Monoisotopic Mass: 263.19976244
• SMILES: c1(n(ccn1)CCC)CN1[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: CCCn1ccnc1CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C15H25N3O/c1-2-8-17-9-7-16-15(17)12-18-10-11-19-14-6-4-3-5-13(14)18/h7,9,13-14H,2-6,8,10-12H2,1H3/t13-,14-/m1/s1
• InChIKey: SQQIZJKKFAIOIF-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4-[(1-propyl-1H-imidazol-2-yl)methyl]-octahydro-2H-1,4-benzoxazine
• IUPAC Traditional name: (4aR,8aR)-4-[(1-propylimidazol-2-yl)methyl]-octahydro-1,4-benzoxazine
• Synonyms: (4aR*,8aR*)-4-[(1-propyl-1H-imidazol-2-yl)methyl]octahydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• Log P: 2.168314
• Molar Refractivity: 76.2097 cm^3
• Polarizability: 29.9178 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3059134
• LogD (pH = 7.4): 2.1265655

供应商提供(Chembridge)

• Log P: 2.41
• LOG S: -2.17
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0