5-(4-acetyl-2-methoxyphenoxymethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 406448
• Molecular Formular: C22H28N2O6
• Molecular Mass: 416.46752
• Monoisotopic Mass: 416.19473663
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)N(CCC1CCOCC1)C)C(=O)C
• InChI: InChI=1S/C22H28N2O6/c1-15(25)17-4-5-20(21(12-17)27-3)29-14-18-13-19(23-30-18)22(26)24(2)9-6-16-7-10-28-11-8-16/h4-5,12-13,16H,6-11,14H2,1-3H3
• InChIKey: UEADQTJCEVLLSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-acetyl-2-methoxyphenoxy)methyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.135126
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.696815
• LogD (pH = 7.4): 1.696815
• Log P: 1.696815
• Molar Refractivity: 111.7906 cm^3
• Polarizability: 42.282314 Å^3
• Polar Surface Area: 91.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.99
• LOG S: -3.07
• Polar Surface Area: 91.1 Å^2
• Rotatable Bonds: 8