2-(2,3-difluorophenoxymethyl)-N-methyl-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 582981
• Molecular Formular: C18H20F2N2O4
• Molecular Mass: 366.3592064
• Monoisotopic Mass: 366.13911357
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc(c1F)F)CC1CCCCO1
• InChI: InChI=1S/C18H20F2N2O4/c1-22(9-12-5-2-3-8-24-12)18(23)14-10-26-16(21-14)11-25-15-7-4-6-13(19)17(15)20/h4,6-7,10,12H,2-3,5,8-9,11H2,1H3
• InChIKey: LDBCZJUCIGYHDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3875098
• LogD (pH = 7.4): 2.3875098
• Log P: 2.3875098
• Molar Refractivity: 88.9585 cm^3
• Polarizability: 33.653942 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.88
• LOG S: -3.26
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6