2-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}azetidin-3-yl)pyridine

• ChemBase ID: 576122
• Molecular Formular: C20H20N2O
• Molecular Mass: 304.3856
• Monoisotopic Mass: 304.15756327
• SMILES: N1(CC(C1)c1ncccc1)Cc1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)CN1CC(C1)c1ccccn1
• InChI: InChI=1S/C20H20N2O/c1-15-8-9-20(23-15)17-6-4-5-16(11-17)12-22-13-18(14-22)19-7-2-3-10-21-19/h2-11,18H,12-14H2,1H3
• InChIKey: YFHAYBULORAFMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}azetidin-3-yl)pyridine
• IUPAC Traditional name: 2-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}azetidin-3-yl)pyridine
• Synonyms: 2-{1-[3-(5-methyl-2-furyl)benzyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9988318
• LogD (pH = 7.4): 2.7592027
• Log P: 3.4277534
• Molar Refractivity: 91.9983 cm^3
• Polarizability: 36.75807 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.3
• LOG S: -1.93
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 4