2-(4-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)-1,3-benzoxazole

• ChemBase ID: 841633
• Molecular Formular: C21H19FN6O2
• Molecular Mass: 406.4129632
• Monoisotopic Mass: 406.1553521
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCN(c2nc3c(o2)cccc3)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H19FN6O2/c22-16-6-2-1-5-15(16)13-28-14-18(24-25-28)20(29)26-9-11-27(12-10-26)21-23-17-7-3-4-8-19(17)30-21/h1-8,14H,9-13H2
• InChIKey: CKUSBDZMBSCCCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(4-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazin-1-yl)-1,3-benzoxazole
• Synonyms: 2-(4-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-piperazinyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3403537
• LogD (pH = 7.4): 3.340357
• Log P: 3.3403573
• Molar Refractivity: 119.3342 cm^3
• Polarizability: 41.01412 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.46
• LOG S: -4.85
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4