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

• ChemBase ID: 844798
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)NCCc1ncccc1C
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C24H23N3O4/c1-16-6-5-12-25-20(16)11-13-26-24(28)21-14-17(31-27-21)15-30-23-10-9-22(29-2)18-7-3-4-8-19(18)23/h3-10,12,14H,11,13,15H2,1-2H3,(H,26,28)
• InChIKey: PYOLDGUGMSCSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.175859
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3240974
• LogD (pH = 7.4): 3.453318
• Log P: 3.4552732
• Molar Refractivity: 116.6439 cm^3
• Polarizability: 45.42484 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.65
• LOG S: -6.32
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 7