1-({2-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)-1,4-diazepan-5-one

• ChemBase ID: 344071
• Molecular Formular: C19H20ClFN2O2
• Molecular Mass: 362.8257032
• Monoisotopic Mass: 362.11973379
• SMILES: c1(COc2c(CN3CCC(=O)NCC3)cccc2)c(Cl)cccc1F
• Canonical SMILES: O=C1NCCN(CC1)Cc1ccccc1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C19H20ClFN2O2/c20-16-5-3-6-17(21)15(16)13-25-18-7-2-1-4-14(18)12-23-10-8-19(24)22-9-11-23/h1-7H,8-13H2,(H,22,24)
• InChIKey: SPHBBLKHRZZZBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-({2-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)-1,4-diazepan-5-one
• Synonyms: 1-{2-[(2-chloro-6-fluorobenzyl)oxy]benzyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.98547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9981728
• LogD (pH = 7.4): 2.7061079
• Log P: 3.1883955
• Molar Refractivity: 96.2316 cm^3
• Polarizability: 37.03981 Å^3
• Polar Surface Area: 41.57 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: 1.88
• LOG S: -3.45
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5