1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-methyl-1,2,3,6-tetrahydropyridine

• ChemBase ID: 650427
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1CC=C(CC1)C
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCC(=CC1)C
• InChI: InChI=1S/C17H23NO3/c1-13-4-6-18(7-5-13)12-14-10-16-17(11-15(14)19-2)21-9-3-8-20-16/h4,10-11H,3,5-9,12H2,1-2H3
• InChIKey: WFHRIFGHQXVYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-methyl-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine
• Synonyms: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-methyl-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.27070072
• LogD (pH = 7.4): 1.8888328
• Log P: 2.2177768
• Molar Refractivity: 84.2733 cm^3
• Polarizability: 32.436497 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.05
• LOG S: -2.91
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3