5-(2,6-difluorophenoxymethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 351138
• Molecular Formular: C19H22F2N2O4
• Molecular Mass: 380.3857864
• Monoisotopic Mass: 380.15476363
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1c(F)cccc1F)CCC1CCOCC1
• InChI: InChI=1S/C19H22F2N2O4/c1-23(8-5-13-6-9-25-10-7-13)19(24)17-11-14(27-22-17)12-26-18-15(20)3-2-4-16(18)21/h2-4,11,13H,5-10,12H2,1H3
• InChIKey: DXCCIAQSZJUOBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,6-difluorophenoxy)methyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5822425
• LogD (pH = 7.4): 2.5822425
• Log P: 2.5822425
• Molar Refractivity: 95.3574 cm^3
• Polarizability: 35.478058 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.65
• LOG S: -3.92
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 7