2-{methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}-1-phenylethan-1-ol

• ChemBase ID: 692758
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: n1c(cc(o1)C)CN(CC(c1ccccc1)O)C
• Canonical SMILES: CN(CC(c1ccccc1)O)Cc1noc(c1)C
• InChI: InChI=1S/C14H18N2O2/c1-11-8-13(15-18-11)9-16(2)10-14(17)12-6-4-3-5-7-12/h3-8,14,17H,9-10H2,1-2H3
• InChIKey: OBLIPPRYIJMTGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}-1-phenylethan-1-ol
• IUPAC Traditional name: 2-{methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}-1-phenylethanol
• Synonyms: 2-{methyl[(5-methyl-3-isoxazolyl)methyl]amino}-1-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08149637
• LogD (pH = 7.4): 1.4889684
• Log P: 1.6543593
• Molar Refractivity: 71.2453 cm^3
• Polarizability: 27.170864 Å^3
• Polar Surface Area: 49.5 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: 1.28
• LOG S: -1.08
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 5