1-(2-fluorophenyl)-4-{[4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazine

• ChemBase ID: 713205
• Molecular Formular: C22H27FN4O2
• Molecular Mass: 398.4737832
• Monoisotopic Mass: 398.21180434
• SMILES: c1(C(=O)N2C(C=CC2)CCC)nc(oc1)CN1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CCCC1C=CCN1C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H27FN4O2/c1-2-6-17-7-5-10-27(17)22(28)19-16-29-21(24-19)15-25-11-13-26(14-12-25)20-9-4-3-8-18(20)23/h3-5,7-9,16-17H,2,6,10-15H2,1H3
• InChIKey: OSQHRNBAOAMKCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-{[4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazine
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-{[4-(2-propyl-2,5-dihydropyrrole-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazine
• Synonyms: 1-(2-fluorophenyl)-4-({4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1,3-oxazol-2-yl}methyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0428042
• LogD (pH = 7.4): 3.2308307
• Log P: 3.2338417
• Molar Refractivity: 111.7953 cm^3
• Polarizability: 41.488045 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.13
• LOG S: -3.92
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6