5-(3,4-difluorophenoxymethyl)-N-methyl-N-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 511172
• Molecular Formular: C15H16F2N2O3
• Molecular Mass: 310.2959464
• Monoisotopic Mass: 310.11289882
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N(CCC)C
• Canonical SMILES: CCCN(C(=O)c1noc(c1)COc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C15H16F2N2O3/c1-3-6-19(2)15(20)14-8-11(22-18-14)9-21-10-4-5-12(16)13(17)7-10/h4-5,7-8H,3,6,9H2,1-2H3
• InChIKey: WECJSKMSTGGZJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-difluorophenoxymethyl)-N-methyl-N-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(3,4-difluorophenoxymethyl)-N-methyl-N-propyl-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(3,4-difluorophenoxy)methyl]-N-methyl-N-propylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.673171
• LogD (pH = 7.4): 2.6731713
• Log P: 2.6731713
• Molar Refractivity: 76.6585 cm^3
• Polarizability: 28.151735 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: 1.07
• LOG S: -2.38
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6