1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(2-methoxyphenyl)ethan-1-one

• ChemBase ID: 840814
• Molecular Formular: C21H25FN2O2
• Molecular Mass: 356.4338032
• Monoisotopic Mass: 356.19000627
• SMILES: C(=O)(N1CCN(Cc2c(F)cccc2)CCC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H25FN2O2/c1-26-20-10-5-3-7-17(20)15-21(25)24-12-6-11-23(13-14-24)16-18-8-2-4-9-19(18)22/h2-5,7-10H,6,11-16H2,1H3
• InChIKey: WLXAYGSOXQQTES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(2-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(2-methoxyphenyl)ethanone
• Synonyms: 1-(2-fluorobenzyl)-4-[(2-methoxyphenyl)acetyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1908604
• LogD (pH = 7.4): 2.6653311
• Log P: 2.8679867
• Molar Refractivity: 101.1889 cm^3
• Polarizability: 38.823036 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.17
• LOG S: -4.51
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5