5-(4-acetyl-2-methoxyphenoxymethyl)-N-methyl-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 676456
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)N(CC(=C)C)C
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)N(CC(=C)C)C)C(=O)C
• InChI: InChI=1S/C19H22N2O5/c1-12(2)10-21(4)19(23)16-9-15(26-20-16)11-25-17-7-6-14(13(3)22)8-18(17)24-5/h6-9H,1,10-11H2,2-5H3
• InChIKey: FPDRWKBZOZUQOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-methyl-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-methyl-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-acetyl-2-methoxyphenoxy)methyl]-N-methyl-N-(2-methylprop-2-en-1-yl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.135126
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8830243
• LogD (pH = 7.4): 1.8830243
• Log P: 1.8830243
• Molar Refractivity: 97.2638 cm^3
• Polarizability: 36.528225 Å^3
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.94
• LOG S: -2.62
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 8