2-[1-({3-ethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)azetidin-3-yl]pyridine

• ChemBase ID: 690178
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: N1(CC(C1)c1ncccc1)Cc1cc(c(cc1)OCC=C(C)C)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC=C(C)C)CN1CC(C1)c1ccccn1
• InChI: InChI=1S/C22H28N2O2/c1-4-25-22-13-18(8-9-21(22)26-12-10-17(2)3)14-24-15-19(16-24)20-7-5-6-11-23-20/h5-11,13,19H,4,12,14-16H2,1-3H3
• InChIKey: IZYFFBBOMYLDKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({3-ethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)azetidin-3-yl]pyridine
• IUPAC Traditional name: 2-[1-({3-ethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)azetidin-3-yl]pyridine
• Synonyms: 2-(1-{3-ethoxy-4-[(3-methyl-2-buten-1-yl)oxy]benzyl}-3-azetidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0087843
• LogD (pH = 7.4): 3.612767
• Log P: 3.9234316
• Molar Refractivity: 106.1147 cm^3
• Polarizability: 41.12898 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.92
• LOG S: -2.81
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 8