N-(4-fluorophenyl)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]piperazine-2-carboxamide

• ChemBase ID: 672589
• Molecular Formular: C17H19FN4O3
• Molecular Mass: 346.3561632
• Monoisotopic Mass: 346.14411871
• SMILES: N1(C(C(=O)Nc2ccc(F)cc2)CNCC1)C(=O)Cc1onc(c1)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)Cc1onc(c1)C)Nc1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4O3/c1-11-8-14(25-21-11)9-16(23)22-7-6-19-10-15(22)17(24)20-13-4-2-12(18)3-5-13/h2-5,8,15,19H,6-7,9-10H2,1H3,(H,20,24)
• InChIKey: IQHUDKGHHRRWPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]piperazine-2-carboxamide
• IUPAC Traditional name: N-(4-fluorophenyl)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]piperazine-2-carboxamide
• Synonyms: N-(4-fluorophenyl)-1-[(3-methyl-5-isoxazolyl)acetyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384589
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.173963
• LogD (pH = 7.4): 0.23183538
• Log P: 0.3983354
• Molar Refractivity: 89.9712 cm^3
• Polarizability: 33.52375 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.78
• LOG S: -2.39
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 4