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

• ChemBase ID: 585926
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H20N4O4/c1-21(9-13-8-19-22(2)10-13)18(23)16-11-26-17(20-16)12-25-15-6-4-5-14(7-15)24-3/h4-8,10-11H,9,12H2,1-3H3
• InChIKey: MFPHSDJSQUWSFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2335298
• LogD (pH = 7.4): 1.2336092
• Log P: 1.2336102
• Molar Refractivity: 105.6492 cm^3
• Polarizability: 35.683334 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.76
• LOG S: -2.12
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 6