N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 662519
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(noc(c1)C)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: Cc1onc(c1)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H19N3O3/c1-12-6-4-7-13(2)17(12)24-19-15(8-5-9-20-19)11-21-18(23)16-10-14(3)25-22-16/h4-10H,11H2,1-3H3,(H,21,23)
• InChIKey: RPYIKXCRZMWJKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-5-methyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.283314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6258426
• LogD (pH = 7.4): 3.6259015
• Log P: 3.6259074
• Molar Refractivity: 95.3452 cm^3
• Polarizability: 35.325424 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.48
• LOG S: -5.03
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5