4-ethyl-4-{[(oxan-3-yl)amino]methyl}hexanenitrile

• ChemBase ID: 542039
• Molecular Formular: C14H26N2O
• Molecular Mass: 238.36904
• Monoisotopic Mass: 238.20451346
• SMILES: N#CCCC(CNC1COCCC1)(CC)CC
• Canonical SMILES: N#CCCC(CNC1CCCOC1)(CC)CC
• InChI: InChI=1S/C14H26N2O/c1-3-14(4-2,8-6-9-15)12-16-13-7-5-10-17-11-13/h13,16H,3-8,10-12H2,1-2H3
• InChIKey: XEJOGHWAJSORIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-4-{[(oxan-3-yl)amino]methyl}hexanenitrile
• IUPAC Traditional name: 4-ethyl-4-[(oxan-3-ylamino)methyl]hexanenitrile
• Synonyms: 4-ethyl-4-[(tetrahydro-2H-pyran-3-ylamino)methyl]hexanenitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.86414105
• LogD (pH = 7.4): -0.3245447
• Log P: 2.3639963
• Molar Refractivity: 70.1391 cm^3
• Polarizability: 27.848461 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -1.76
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 7