2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase ID: 551837
• Molecular Formular: C23H23F3N4O2
• Molecular Mass: 444.4495296
• Monoisotopic Mass: 444.17731066
• SMILES: C(c1cc(CNC(=O)COc2c(cc(c3ncccn3)cc2)CN(C)C)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NCc1cccc(c1)C(F)(F)F)c1ncccn1)C
• InChI: InChI=1S/C23H23F3N4O2/c1-30(2)14-18-12-17(22-27-9-4-10-28-22)7-8-20(18)32-15-21(31)29-13-16-5-3-6-19(11-16)23(24,25)26/h3-12H,13-15H2,1-2H3,(H,29,31)
• InChIKey: DERWZPZIAMCOTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• Synonyms: 2-[2-[(dimethylamino)methyl]-4-(2-pyrimidinyl)phenoxy]-N-[3-(trifluoromethyl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.664642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2063277
• LogD (pH = 7.4): 2.9843576
• Log P: 3.7059774
• Molar Refractivity: 126.5291 cm^3
• Polarizability: 43.83217 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.18
• LOG S: -4.7
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7