2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(3-fluorophenyl)methyl]acetamide

• ChemBase ID: 576036
• Molecular Formular: C25H24FN3O2S
• Molecular Mass: 449.5403632
• Monoisotopic Mass: 449.15732624
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NCc2cc(F)ccc2)cc1)CN(C)C
• Canonical SMILES: O=C(COc1ccc(cc1CN(C)C)c1nc2c(s1)cccc2)NCc1cccc(c1)F
• InChI: InChI=1S/C25H24FN3O2S/c1-29(2)15-19-13-18(25-28-21-8-3-4-9-23(21)32-25)10-11-22(19)31-16-24(30)27-14-17-6-5-7-20(26)12-17/h3-13H,14-16H2,1-2H3,(H,27,30)
• InChIKey: VHXGWAWMBMETSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(3-fluorophenyl)methyl]acetamide
• IUPAC Traditional name: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(3-fluorophenyl)methyl]acetamide
• Synonyms: 2-{4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy}-N-(3-fluorobenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.690453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1803818
• LogD (pH = 7.4): 3.94839
• Log P: 4.6838593
• Molar Refractivity: 134.8687 cm^3
• Polarizability: 49.59255 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.81
• LOG S: -5.23
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7