3-(2-chlorophenoxy)-1-(7-methyl-1-benzofuran-2-carbonyl)azetidine

• ChemBase ID: 682199
• Molecular Formular: C19H16ClNO3
• Molecular Mass: 341.78824
• Monoisotopic Mass: 341.08187106
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N1CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: O=C(c1cc2c(o1)c(C)ccc2)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C19H16ClNO3/c1-12-5-4-6-13-9-17(24-18(12)13)19(22)21-10-14(11-21)23-16-8-3-2-7-15(16)20/h2-9,14H,10-11H2,1H3
• InChIKey: LZNNBAVWHHSTPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenoxy)-1-(7-methyl-1-benzofuran-2-carbonyl)azetidine
• IUPAC Traditional name: 3-(2-chlorophenoxy)-1-(7-methyl-1-benzofuran-2-carbonyl)azetidine
• Synonyms: 3-(2-chlorophenoxy)-1-[(7-methyl-1-benzofuran-2-yl)carbonyl]azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0001206
• LogD (pH = 7.4): 4.0001206
• Log P: 4.0001206
• Molar Refractivity: 91.7478 cm^3
• Polarizability: 36.260418 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: 2.81
• LOG S: -4.09
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 3