N-[(2-aminopyridin-3-yl)methyl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 571615
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NCc1c(nccc1)N
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NCc1cccnc1N
• InChI: InChI=1S/C18H18N4O4/c1-24-13-4-6-14(7-5-13)25-11-16-22-15(10-26-16)18(23)21-9-12-3-2-8-20-17(12)19/h2-8,10H,9,11H2,1H3,(H2,19,20)(H,21,23)
• InChIKey: WLVSXHUSAFCMMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-aminopyridin-3-yl)methyl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(2-aminopyridin-3-yl)methyl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-[(2-aminopyridin-3-yl)methyl]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.151757
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.16989811
• LogD (pH = 7.4): 1.0731592
• Log P: 1.1299332
• Molar Refractivity: 94.7061 cm^3
• Polarizability: 35.50473 Å^3
• Polar Surface Area: 112.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.51
• LOG S: -2.22
• Polar Surface Area: 112.5 Å^2
• Rotatable Bonds: 7