(4-{[methyl(oxolan-3-ylmethyl)amino]methyl}oxan-4-yl)methanol

• ChemBase ID: 794836
• Molecular Formular: C13H25NO3
• Molecular Mass: 243.3425
• Monoisotopic Mass: 243.18344367
• SMILES: C1(CN(CC2COCC2)C)(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CN(CC1COCC1)C
• InChI: InChI=1S/C13H25NO3/c1-14(8-12-2-5-17-9-12)10-13(11-15)3-6-16-7-4-13/h12,15H,2-11H2,1H3
• InChIKey: PEDXXXDHWMLFOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[methyl(oxolan-3-ylmethyl)amino]methyl}oxan-4-yl)methanol
• IUPAC Traditional name: (4-{[methyl(oxolan-3-ylmethyl)amino]methyl}oxan-4-yl)methanol
• Synonyms: (4-{[methyl(tetrahydrofuran-3-ylmethyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063431
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7277007
• LogD (pH = 7.4): -2.7823634
• Log P: -0.2720391
• Molar Refractivity: 68.0481 cm^3
• Polarizability: 26.752954 Å^3
• Polar Surface Area: 41.93 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: -0.57
• LOG S: 0.52
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5