5-(4-acetylphenoxymethyl)-N-[1-(pyridin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 345174
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NC(Cc1ncccc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)Cc1ccccn1
• InChI: InChI=1S/C21H21N3O4/c1-14(11-17-5-3-4-10-22-17)23-21(26)20-12-19(28-24-20)13-27-18-8-6-16(7-9-18)15(2)25/h3-10,12,14H,11,13H2,1-2H3,(H,23,26)
• InChIKey: BOCINXRVEIALQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.300464
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0409892
• LogD (pH = 7.4): 2.0836892
• Log P: 2.0842688
• Molar Refractivity: 103.5109 cm^3
• Polarizability: 39.239914 Å^3
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.98
• LOG S: -4.68
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 8