2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase ID: 389944
• Molecular Formular: C17H19FN4O3
• Molecular Mass: 346.3561632
• Monoisotopic Mass: 346.14411871
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nocc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCc1nocc1
• InChI: InChI=1S/C17H19FN4O3/c18-13-3-1-2-12(8-13)11-22-6-5-19-17(24)15(22)9-16(23)20-10-14-4-7-25-21-14/h1-4,7-8,15H,5-6,9-11H2,(H,19,24)(H,20,23)
• InChIKey: RWMZTVQYWWBPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(1,2-oxazol-3-ylmethyl)acetamide
• Synonyms: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(3-isoxazolylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6936035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14884475
• LogD (pH = 7.4): 0.2850713
• Log P: 0.2947125
• Molar Refractivity: 88.4322 cm^3
• Polarizability: 33.60725 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.98
• LOG S: -2.2
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 6