1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]azepan-2-one

• ChemBase ID: 707265
• Molecular Formular: C14H15F4NO2
• Molecular Mass: 305.2680128
• Monoisotopic Mass: 305.10389161
• SMILES: c1(c(c(c(c(c1F)F)OC)F)F)CN1C(=O)CCCCC1
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)CN1CCCCCC1=O
• InChI: InChI=1S/C14H15F4NO2/c1-21-14-12(17)10(15)8(11(16)13(14)18)7-19-6-4-2-3-5-9(19)20/h2-7H2,1H3
• InChIKey: PPUQSKUANKQTOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]azepan-2-one
• IUPAC Traditional name: 1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]azepan-2-one
• Synonyms: 1-(2,3,5,6-tetrafluoro-4-methoxybenzyl)azepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6708136
• LogD (pH = 7.4): 2.6708138
• Log P: 2.6708138
• Molar Refractivity: 68.298 cm^3
• Polarizability: 25.274075 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.53
• LOG S: -3.59
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3