2-(3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 671391
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: n1c(cco1)CN(Cc1cc(OCCO)ccc1)C
• Canonical SMILES: OCCOc1cccc(c1)CN(Cc1nocc1)C
• InChI: InChI=1S/C14H18N2O3/c1-16(11-13-5-7-19-15-13)10-12-3-2-4-14(9-12)18-8-6-17/h2-5,7,9,17H,6,8,10-11H2,1H3
• InChIKey: OEFFMKFBVYAEHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxy)ethanol
• Synonyms: 2-(3-{[(isoxazol-3-ylmethyl)(methyl)amino]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -0.66
• Polar Surface Area: 58.73 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09678967
• LogD (pH = 7.4): 1.1721289
• Log P: 1.2373598
• Molar Refractivity: 72.8886 cm^3
• Polarizability: 27.93469 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 7