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

• ChemBase ID: 496976
• Molecular Formular: C17H19FN2O3
• Molecular Mass: 318.3427632
• Monoisotopic Mass: 318.1379707
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C17H19FN2O3/c18-13-6-5-7-14(10-13)22-12-16-19-15(11-23-16)17(21)20-8-3-1-2-4-9-20/h5-7,10-11H,1-4,8-9,12H2
• InChIKey: LNFZGSSSIWOOER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.4
• LOG S: -3.18

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.676585
• LogD (pH = 7.4): 2.676585
• Log P: 2.676585
• Molar Refractivity: 82.6294 cm^3
• Polarizability: 31.312761 Å^3
• Polar Surface Area: 55.57 Å^2