5-(2,6-difluorophenoxymethyl)-N-(oxan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 757334
• Molecular Formular: C17H18F2N2O4
• Molecular Mass: 352.3326264
• Monoisotopic Mass: 352.12346351
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCC1OCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCC1CCCCO1
• InChI: InChI=1S/C17H18F2N2O4/c18-13-5-3-6-14(19)16(13)24-10-12-8-15(21-25-12)17(22)20-9-11-4-1-2-7-23-11/h3,5-6,8,11H,1-2,4,7,9-10H2,(H,20,22)
• InChIKey: GTBNIQTXBXJLNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.149658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4333224
• LogD (pH = 7.4): 2.4333155
• Log P: 2.4333224
• Molar Refractivity: 85.3449 cm^3
• Polarizability: 31.84522 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: 0.9
• LOG S: -2.54
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6