1-[(2-chloro-5-fluorophenyl)methyl]azepan-2-one

• ChemBase ID: 397591
• Molecular Formular: C13H15ClFNO
• Molecular Mass: 255.7157032
• Monoisotopic Mass: 255.08262001
• SMILES: N1(C(=O)CCCCC1)Cc1c(ccc(c1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCCCC1=O)Cl
• InChI: InChI=1S/C13H15ClFNO/c14-12-6-5-11(15)8-10(12)9-16-7-3-1-2-4-13(16)17/h5-6,8H,1-4,7,9H2
• InChIKey: QFNUNAXDLQYUCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-5-fluorophenyl)methyl]azepan-2-one
• IUPAC Traditional name: 1-[(2-chloro-5-fluorophenyl)methyl]azepan-2-one
• Synonyms: 1-(2-chloro-5-fluorobenzyl)azepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0044239
• LogD (pH = 7.4): 3.0044239
• Log P: 3.0044239
• Molar Refractivity: 65.9904 cm^3
• Polarizability: 25.260778 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.98
• LOG S: -3.61
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2