5-(4-acetylphenoxymethyl)-N-methyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 502861
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)Cc1ccccn1
• InChI: InChI=1S/C20H19N3O4/c1-14(24)15-6-8-17(9-7-15)26-13-18-11-19(22-27-18)20(25)23(2)12-16-5-3-4-10-21-16/h3-11H,12-13H2,1-2H3
• InChIKey: SYEXAMXSSPZAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-acetylphenoxymethyl)-N-methyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(4-acetylphenoxymethyl)-N-methyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-acetylphenoxy)methyl]-N-methyl-N-(2-pyridinylmethyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.268597
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6366712
• LogD (pH = 7.4): 1.6541295
• Log P: 1.6543571
• Molar Refractivity: 99.2894 cm^3
• Polarizability: 37.40307 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.22
• LOG S: -3.29
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 7