1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]azepane

• ChemBase ID: 540335
• Molecular Formular: C17H18F2N2O3
• Molecular Mass: 336.3332264
• Monoisotopic Mass: 336.12854889
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)N1CCCCCC1
• InChI: InChI=1S/C17H18F2N2O3/c18-13-6-5-7-14(19)16(13)23-11-12-10-15(20-24-12)17(22)21-8-3-1-2-4-9-21/h5-7,10H,1-4,8-9,11H2
• InChIKey: DRTMYUITEOTMLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]azepane
• IUPAC Traditional name: 1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]azepane
• Synonyms: 1-({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0887756
• LogD (pH = 7.4): 3.0887756
• Log P: 3.0887756
• Molar Refractivity: 84.1289 cm^3
• Polarizability: 31.08627 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.62
• LOG S: -4.14
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4