4-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3,3-dimethylpiperazin-2-one

• ChemBase ID: 317456
• Molecular Formular: C17H17F2N3O4
• Molecular Mass: 365.3313864
• Monoisotopic Mass: 365.11871248
• SMILES: c1(C(=O)N2C(C(=O)NCC2)(C)C)noc(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N1CCNC(=O)C1(C)C
• InChI: InChI=1S/C17H17F2N3O4/c1-17(2)16(24)20-5-6-22(17)15(23)13-8-11(26-21-13)9-25-14-4-3-10(18)7-12(14)19/h3-4,7-8H,5-6,9H2,1-2H3,(H,20,24)
• InChIKey: JWNZGJPZMLGCDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3,3-dimethylpiperazin-2-one
• IUPAC Traditional name: 4-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3,3-dimethylpiperazin-2-one
• Synonyms: 4-({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-3,3-dimethyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.932191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5185628
• LogD (pH = 7.4): 1.5185616
• Log P: 1.5185628
• Molar Refractivity: 87.4276 cm^3
• Polarizability: 32.415417 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -1.93
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4