1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-(2-fluorophenoxy)azetidine

• ChemBase ID: 443239
• Molecular Formular: C20H18FNO3
• Molecular Mass: 339.3602232
• Monoisotopic Mass: 339.12707166
• SMILES: c1(C(=O)N2CC(C2)Oc2c(F)cccc2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C20H18FNO3/c1-12-7-8-15-13(2)19(25-18(15)9-12)20(23)22-10-14(11-22)24-17-6-4-3-5-16(17)21/h3-9,14H,10-11H2,1-2H3
• InChIKey: MEZSHDKFKIFNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-(2-fluorophenoxy)azetidine
• IUPAC Traditional name: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-(2-fluorophenoxy)azetidine
• Synonyms: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-3-(2-fluorophenoxy)azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0521994
• LogD (pH = 7.4): 4.0521994
• Log P: 4.0521994
• Molar Refractivity: 92.2006 cm^3
• Polarizability: 35.79411 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -4.01
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 3