2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 476326
• Molecular Formular: C22H20N4O4
• Molecular Mass: 404.4186
• Monoisotopic Mass: 404.14845514
• SMILES: c1(nc(oc1)COc1cc2c(ccc(c2)OC)cc1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C22H20N4O4/c1-14-9-24-17(10-23-14)11-25-22(27)20-12-30-21(26-20)13-29-19-6-4-15-3-5-18(28-2)7-16(15)8-19/h3-10,12H,11,13H2,1-2H3,(H,25,27)
• InChIKey: WBGIUHNBJVHNKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-{[(7-methoxy-2-naphthyl)oxy]methyl}-N-[(5-methyl-2-pyrazinyl)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.038113
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3490328
• LogD (pH = 7.4): 1.349039
• Log P: 1.349048
• Molar Refractivity: 108.0548 cm^3
• Polarizability: 42.68355 Å^3
• Polar Surface Area: 99.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.56
• LOG S: -4.98
• Polar Surface Area: 99.37 Å^2
• Rotatable Bonds: 6