N-(1-hydroxy-3-methylbutan-2-yl)-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 588562
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)NC(C(C)C)CO
• Canonical SMILES: OCC(C(C)C)NC(=O)c1noc(c1)COc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C21H24N2O5/c1-13(2)18(11-24)22-21(25)17-10-14(28-23-17)12-27-20-9-8-19(26-3)15-6-4-5-7-16(15)20/h4-10,13,18,24H,11-12H2,1-3H3,(H,22,25)
• InChIKey: MBFKMBPLRKVNPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxy-3-methylbutan-2-yl)-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(1-hydroxy-3-methylbutan-2-yl)-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: N-[1-(hydroxymethyl)-2-methylpropyl]-5-{[(4-methoxy-1-naphthyl)oxy]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.271561
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7305346
• LogD (pH = 7.4): 2.7305295
• Log P: 2.7305346
• Molar Refractivity: 104.6765 cm^3
• Polarizability: 41.115597 Å^3
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.27
• LOG S: -4.74
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 6