1-[(4-fluorophenyl)methyl]-4-[2-(propan-2-yl)-1,3-benzoxazole-5-carbonyl]piperazin-2-one

• ChemBase ID: 500586
• Molecular Formular: C22H22FN3O3
• Molecular Mass: 395.4267832
• Monoisotopic Mass: 395.1645198
• SMILES: n1c(oc2c1cc(C(=O)N1CC(=O)N(Cc3ccc(F)cc3)CC1)cc2)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1ccc2c(c1)nc(o2)C(C)C
• InChI: InChI=1S/C22H22FN3O3/c1-14(2)21-24-18-11-16(5-8-19(18)29-21)22(28)26-10-9-25(20(27)13-26)12-15-3-6-17(23)7-4-15/h3-8,11,14H,9-10,12-13H2,1-2H3
• InChIKey: HNMMDAVWQFLUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-[2-(propan-2-yl)-1,3-benzoxazole-5-carbonyl]piperazin-2-one
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-(2-isopropyl-1,3-benzoxazole-5-carbonyl)piperazin-2-one
• Synonyms: 1-(4-fluorobenzyl)-4-[(2-isopropyl-1,3-benzoxazol-5-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.40421
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7984865
• LogD (pH = 7.4): 2.7984877
• Log P: 2.7984877
• Molar Refractivity: 105.7972 cm^3
• Polarizability: 41.054195 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.69
• LOG S: -3.79
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3