2-{[(2,5-difluorophenyl)methyl]amino}-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase ID: 505812
• Molecular Formular: C17H18F2N2O2
• Molecular Mass: 320.3338264
• Monoisotopic Mass: 320.13363427
• SMILES: c1(c(ccc(c1)F)F)CNCC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CNCc1cc(F)ccc1F
• InChI: InChI=1S/C17H18F2N2O2/c1-23-16-5-3-2-4-12(16)10-21-17(22)11-20-9-13-8-14(18)6-7-15(13)19/h2-8,20H,9-11H2,1H3,(H,21,22)
• InChIKey: LUEFWTMRXWFXJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,5-difluorophenyl)methyl]amino}-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-{[(2,5-difluorophenyl)methyl]amino}-N-[(2-methoxyphenyl)methyl]acetamide
• Synonyms: 2-[(2,5-difluorobenzyl)amino]-N-(2-methoxybenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8026285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4930112
• LogD (pH = 7.4): 2.0275347
• Log P: 2.2785172
• Molar Refractivity: 83.6181 cm^3
• Polarizability: 31.892002 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.7
• LOG S: -3.84
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7