1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]azepane

• ChemBase ID: 816633
• Molecular Formular: C17H18ClFN2O3
• Molecular Mass: 352.7878232
• Monoisotopic Mass: 352.09899835
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N1CCCCCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C17H18ClFN2O3/c18-13-9-12(19)5-6-15(13)23-11-16-20-14(10-24-16)17(22)21-7-3-1-2-4-8-21/h5-6,9-10H,1-4,7-8,11H2
• InChIKey: WDLJFXUUKZWYOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]azepane
• IUPAC Traditional name: 1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]azepane
• Synonyms: 1-({2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2806296
• LogD (pH = 7.4): 3.2806296
• Log P: 3.2806296
• Molar Refractivity: 87.4342 cm^3
• Polarizability: 33.271294 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: 2.94
• LOG S: -4.08
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4