N-benzyl-5-(2,5-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 825671
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C21H22N2O3/c1-15-9-10-16(2)20(11-15)25-14-18-12-19(22-26-18)21(24)23(3)13-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3
• InChIKey: HWCHAKCEJQCMDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2597528
• LogD (pH = 7.4): 4.2597528
• Log P: 4.2597528
• Molar Refractivity: 101.6481 cm^3
• Polarizability: 38.064877 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.98
• LOG S: -5.16
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6