3-{1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]azetidin-3-yl}pyridine

• ChemBase ID: 756136
• Molecular Formular: C19H20N2O
• Molecular Mass: 292.3749
• Monoisotopic Mass: 292.15756327
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CC(C1)c1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CC(C1)c1cccnc1
• InChI: InChI=1S/C19H20N2O/c1-13-5-6-18-17(8-13)14(2)19(22-18)12-21-10-16(11-21)15-4-3-7-20-9-15/h3-9,16H,10-12H2,1-2H3
• InChIKey: OFDLXMFGDMWCLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 3-{1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]azetidin-3-yl}pyridine
• Synonyms: 3-{1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.15
• LOG S: -1.72
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 0.45857614
• LogD (pH = 7.4): 2.228635
• Log P: 3.3044999
• Molar Refractivity: 88.6526 cm^3
• Polarizability: 35.065334 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0