1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-propylpiperazine

• ChemBase ID: 761400
• Molecular Formular: C18H21ClFN3O3
• Molecular Mass: 381.8290432
• Monoisotopic Mass: 381.12554745
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H21ClFN3O3/c1-2-5-22-6-8-23(9-7-22)18(24)15-11-26-17(21-15)12-25-16-4-3-13(20)10-14(16)19/h3-4,10-11H,2,5-9,12H2,1H3
• InChIKey: QBUXCSCIDHWJOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-propylpiperazine
• IUPAC Traditional name: 1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-propylpiperazine
• Synonyms: 1-({2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-4-propylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.142555
• LogD (pH = 7.4): 2.547829
• Log P: 2.7121449
• Molar Refractivity: 96.0139 cm^3
• Polarizability: 36.62368 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.97
• LOG S: -2.96
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4