3-fluoro-N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]benzamide

• ChemBase ID: 317017
• Molecular Formular: C28H27FN2O2
• Molecular Mass: 442.5245832
• Monoisotopic Mass: 442.20565633
• SMILES: C(=O)(c1cc(F)ccc1)NCCOc1ccc(CN(Cc2c3c(ccc2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCCNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C28H27FN2O2/c1-31(20-24-9-4-7-22-6-2-3-11-27(22)24)19-21-12-14-26(15-13-21)33-17-16-30-28(32)23-8-5-10-25(29)18-23/h2-15,18H,16-17,19-20H2,1H3,(H,30,32)
• InChIKey: ZVPYWWMXWPRQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]benzamide
• IUPAC Traditional name: 3-fluoro-N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]benzamide
• Synonyms: 3-fluoro-N-[2-(4-{[methyl(1-naphthylmethyl)amino]methyl}phenoxy)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302041
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2613535
• LogD (pH = 7.4): 3.827491
• Log P: 5.4896603
• Molar Refractivity: 130.4072 cm^3
• Polarizability: 50.93417 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.58
• LOG S: -6.03
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9