3-(2H-1,3-benzodioxol-5-yl)-5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase ID: 477724
• Molecular Formular: C20H18FN3O3
• Molecular Mass: 367.3736232
• Monoisotopic Mass: 367.13321967
• SMILES: n1c(noc1CN1C(c2ccc(cc2)F)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18FN3O3/c21-15-6-3-13(4-7-15)16-2-1-9-24(16)11-19-22-20(23-27-19)14-5-8-17-18(10-14)26-12-25-17/h3-8,10,16H,1-2,9,11-12H2
• InChIKey: VFVZMFAQAOYVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-{[2-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7081277
• LogD (pH = 7.4): 4.0901356
• Log P: 4.2430367
• Molar Refractivity: 107.762 cm^3
• Polarizability: 37.45227 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.62
• LOG S: -2.61
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 4