1-(4-chlorophenyl)-4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperazine

• ChemBase ID: 661398
• Molecular Formular: C20H22ClN3O2
• Molecular Mass: 371.86058
• Monoisotopic Mass: 371.14005464
• SMILES: n1c(oc(c1CN1CCN(c2ccc(cc2)Cl)CC1)C)c1oc(cc1)C
• Canonical SMILES: Clc1ccc(cc1)N1CCN(CC1)Cc1nc(oc1C)c1ccc(o1)C
• InChI: InChI=1S/C20H22ClN3O2/c1-14-3-8-19(25-14)20-22-18(15(2)26-20)13-23-9-11-24(12-10-23)17-6-4-16(21)5-7-17/h3-8H,9-13H2,1-2H3
• InChIKey: KTPYZUNWJPDIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC Traditional name: 1-(4-chlorophenyl)-4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• Synonyms: 1-(4-chlorophenyl)-4-{[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]methyl}piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 45.65 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 4.08
• LOG S: -4.69

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5328321
• LogD (pH = 7.4): 3.684161
• Log P: 3.7644298
• Molar Refractivity: 113.9332 cm^3
• Polarizability: 39.58429 Å^3
• Polar Surface Area: 45.65 Å^2