5-(3,4-dimethylphenoxymethyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 576244
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: Cc1[nH]nc(c1)CN(C(=O)c1noc(c1)COc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C19H22N4O3/c1-12-5-6-16(7-13(12)2)25-11-17-9-18(22-26-17)19(24)23(4)10-15-8-14(3)20-21-15/h5-9H,10-11H2,1-4H3,(H,20,21)
• InChIKey: VUIJBQOXSXVFDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethylphenoxymethyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(3,4-dimethylphenoxymethyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(3,4-dimethylphenoxy)methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 36.665478 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.482858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8448067
• LogD (pH = 7.4): 2.8449678
• Log P: 2.84497
• Molar Refractivity: 99.963 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -5.28