N-[(2S)-1-hydroxypropan-2-yl]-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase ID: 576474
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N[C@H](CO)C
• Canonical SMILES: OC[C@@H](NC(=O)c1coc(n1)COc1ccc2c(c1)cc(cc2)OC)C
• InChI: InChI=1S/C19H20N2O5/c1-12(9-22)20-19(23)17-10-26-18(21-17)11-25-16-6-4-13-3-5-15(24-2)7-14(13)8-16/h3-8,10,12,22H,9,11H2,1-2H3,(H,20,23)/t12-/m0/s1
• InChIKey: UJVSHYKSJZTSMQ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxypropan-2-yl]-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(2S)-1-hydroxypropan-2-yl]-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• Synonyms: N-[(1S)-2-hydroxy-1-methylethyl]-2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.5735506
• LogD (pH = 7.4): 1.5735459
• Log P: 1.5735507
• Molar Refractivity: 94.3978 cm^3
• Polarizability: 37.427456 Å^3
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.310881
• H Acceptors: 5
• H Donor: 2

供应商提供(Chembridge)

• Log P: 1.06
• LOG S: -2.7
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2