2-[(2-fluorophenyl)methyl]-N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 356682
• Molecular Formular: C23H18FN5O2
• Molecular Mass: 415.4197232
• Monoisotopic Mass: 415.14445306
• SMILES: c12n(cc(n1)CCNC(=O)c1cc3oc(nc3cc1)Cc1c(F)cccc1)cccn2
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)NCCc1cn2c(n1)nccc2
• InChI: InChI=1S/C23H18FN5O2/c24-18-5-2-1-4-15(18)13-21-28-19-7-6-16(12-20(19)31-21)22(30)25-10-8-17-14-29-11-3-9-26-23(29)27-17/h1-7,9,11-12,14H,8,10,13H2,(H,25,30)
• InChIKey: QMAOHWCACBBEQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)methyl]-N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(2-fluorophenyl)methyl]-N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-fluorobenzyl)-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.455083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3690505
• LogD (pH = 7.4): 2.3712666
• Log P: 2.371295
• Molar Refractivity: 113.5986 cm^3
• Polarizability: 43.032497 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.72
• LOG S: -6.24
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 6