1-({2-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)azepan-4-ol

• ChemBase ID: 832373
• Molecular Formular: C20H23ClFNO2
• Molecular Mass: 363.8535232
• Monoisotopic Mass: 363.14013488
• SMILES: c1(COc2c(CN3CCC(O)CCC3)cccc2)c(Cl)cccc1F
• Canonical SMILES: OC1CCCN(CC1)Cc1ccccc1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C20H23ClFNO2/c21-18-7-3-8-19(22)17(18)14-25-20-9-2-1-5-15(20)13-23-11-4-6-16(24)10-12-23/h1-3,5,7-9,16,24H,4,6,10-14H2
• InChIKey: PHRDAEUNOFAGMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)azepan-4-ol
• IUPAC Traditional name: 1-({2-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)azepan-4-ol
• Synonyms: 1-{2-[(2-chloro-6-fluorobenzyl)oxy]benzyl}azepan-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2184305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1405604
• LogD (pH = 7.4): 2.8805587
• Log P: 4.0636134
• Molar Refractivity: 99.0666 cm^3
• Polarizability: 38.27236 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -3.54
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5