3-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)azetidin-3-yl]pyridine

• ChemBase ID: 675035
• Molecular Formular: C19H22N2O
• Molecular Mass: 294.39078
• Monoisotopic Mass: 294.17321333
• SMILES: N1(CC(C1)c1cnccc1)CC1Cc2c(OCC1)cccc2
• Canonical SMILES: c1ccc(cn1)C1CN(C1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O/c1-2-6-19-16(4-1)10-15(7-9-22-19)12-21-13-18(14-21)17-5-3-8-20-11-17/h1-6,8,11,15,18H,7,9-10,12-14H2
• InChIKey: NEOSKGUQXMQHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)azetidin-3-yl]pyridine
• IUPAC Traditional name: 3-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)azetidin-3-yl]pyridine
• Synonyms: 3-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)azetidin-3-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4100815
• LogD (pH = 7.4): 1.2893239
• Log P: 2.665531
• Molar Refractivity: 88.4108 cm^3
• Polarizability: 34.366386 Å^3
• Polar Surface Area: 25.36 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: 3.08
• LOG S: -1.67
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3