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

• ChemBase ID: 548853
• Molecular Formular: C17H18F2N2O4
• Molecular Mass: 352.3326264
• Monoisotopic Mass: 352.12346351
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCC1OCCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1F)F)NCC1CCCCO1
• InChI: InChI=1S/C17H18F2N2O4/c18-12-5-3-6-14(16(12)19)24-10-15-21-13(9-25-15)17(22)20-8-11-4-1-2-7-23-11/h3,5-6,9,11H,1-2,4,7-8,10H2,(H,20,22)
• InChIKey: WTWFHSZYZNAANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.184641
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1638336
• LogD (pH = 7.4): 2.1638274
• Log P: 2.1638339
• Molar Refractivity: 84.0618 cm^3
• Polarizability: 31.838928 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -4.62
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6