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

• ChemBase ID: 494521
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NCc1c(nn(c1)C)C
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NCc1cn(nc1C)C
• InChI: InChI=1S/C18H20N4O4/c1-12-13(9-22(2)21-12)8-19-18(23)16-10-26-17(20-16)11-25-15-6-4-14(24-3)5-7-15/h4-7,9-10H,8,11H2,1-3H3,(H,19,23)
• InChIKey: ZRUJTNFXZNWLDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.092556
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1405962
• LogD (pH = 7.4): 1.1412876
• Log P: 1.1413043
• Molar Refractivity: 105.344 cm^3
• Polarizability: 35.605656 Å^3
• Polar Surface Area: 91.41 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: 1.71
• LOG S: -4.14
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 6