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

• ChemBase ID: 538238
• Molecular Formular: C21H20N4O4
• Molecular Mass: 392.4079
• Monoisotopic Mass: 392.14845514
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)NCc1n(ccn1)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)NCc1nccn1C
• InChI: InChI=1S/C21H20N4O4/c1-25-8-7-22-19(25)11-23-21(26)18-12-29-20(24-18)13-28-17-6-4-14-3-5-16(27-2)9-15(14)10-17/h3-10,12H,11,13H2,1-2H3,(H,23,26)
• InChIKey: IKTDAJIXDWLLGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.131167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.198079
• LogD (pH = 7.4): 1.732018
• Log P: 1.7499233
• Molar Refractivity: 105.4778 cm^3
• Polarizability: 41.289368 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 1
• Log P: 2.35
• LOG S: -4.72