5-(2,4-difluorophenoxymethyl)-N-(2,3-dihydro-1H-inden-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 553964
• Molecular Formular: C20H16F2N2O3
• Molecular Mass: 370.3494464
• Monoisotopic Mass: 370.11289882
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NC1CCc2c1cccc2
• InChI: InChI=1S/C20H16F2N2O3/c21-13-6-8-19(16(22)9-13)26-11-14-10-18(24-27-14)20(25)23-17-7-5-12-3-1-2-4-15(12)17/h1-4,6,8-10,17H,5,7,11H2,(H,23,25)
• InChIKey: NBKPHJOOINJBNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-difluorophenoxymethyl)-N-(2,3-dihydro-1H-inden-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,4-difluorophenoxymethyl)-N-(2,3-dihydro-1H-inden-1-yl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,4-difluorophenoxy)methyl]-N-(2,3-dihydro-1H-inden-1-yl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.271441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.838862
• LogD (pH = 7.4): 3.838857
• Log P: 3.8388622
• Molar Refractivity: 94.6826 cm^3
• Polarizability: 35.083973 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.99
• LOG S: -6.16
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5