3-({[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)propane-1,2-diol

• ChemBase ID: 566212
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(nc(c(o1)C)CN(CC(O)CO)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: OCC(CN(Cc1nc(oc1C)c1ccc(c2c1cccc2)OC)C)O
• InChI: InChI=1S/C20H24N2O4/c1-13-18(11-22(2)10-14(24)12-23)21-20(26-13)17-8-9-19(25-3)16-7-5-4-6-15(16)17/h4-9,14,23-24H,10-12H2,1-3H3
• InChIKey: BDOCQSGNKAXARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• IUPAC Traditional name: 3-({[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• Synonyms: 3-[{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997458
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.05039714
• LogD (pH = 7.4): 1.4910315
• Log P: 1.6737059
• Molar Refractivity: 110.2074 cm^3
• Polarizability: 40.34865 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.96
• LOG S: -3.32
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 7