2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase ID: 845069
• Molecular Formular: C25H29FN4O3
• Molecular Mass: 452.5211632
• Monoisotopic Mass: 452.22236903
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)N(Cc1nocc1)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)N(Cc1nocc1)C)c1ccc(cc1)F
• InChI: InChI=1S/C25H29FN4O3/c1-28-10-12-30(13-11-28)16-21-15-20(19-3-6-22(26)7-4-19)5-8-24(21)32-18-25(31)29(2)17-23-9-14-33-27-23/h3-9,14-15H,10-13,16-18H2,1-2H3
• InChIKey: IWPPCXPNEDKEPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• Synonyms: 2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)-N-(3-isoxazolylmethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.558538
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.086269416
• LogD (pH = 7.4): 1.8601522
• Log P: 2.6829014
• Molar Refractivity: 125.6992 cm^3
• Polarizability: 49.110935 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.31
• LOG S: -1.88
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 8