2-{1-[5-(2-chlorophenyl)furan-2-carbonyl]azetidin-3-yl}pyridine

• ChemBase ID: 768132
• Molecular Formular: C19H15ClN2O2
• Molecular Mass: 338.7876
• Monoisotopic Mass: 338.08220541
• SMILES: N1(C(=O)c2oc(c3c(Cl)cccc3)cc2)CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C19H15ClN2O2/c20-15-6-2-1-5-14(15)17-8-9-18(24-17)19(23)22-11-13(12-22)16-7-3-4-10-21-16/h1-10,13H,11-12H2
• InChIKey: DYTVXWPBYKFJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[5-(2-chlorophenyl)furan-2-carbonyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 2-{1-[5-(2-chlorophenyl)furan-2-carbonyl]azetidin-3-yl}pyridine
• Synonyms: 2-{1-[5-(2-chlorophenyl)-2-furoyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.07586
• LogD (pH = 7.4): 3.1084013
• Log P: 3.1088336
• Molar Refractivity: 91.86 cm^3
• Polarizability: 36.34983 Å^3
• Polar Surface Area: 46.34 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: 2.83
• LOG S: -2.79
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3