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

• ChemBase ID: 845353
• Molecular Formular: C20H18ClN3O3
• Molecular Mass: 383.82822
• Monoisotopic Mass: 383.10366913
• SMILES: n1c(noc1CN1CC(c2c(Cl)cccc2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: Clc1ccccc1C1CCN(C1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18ClN3O3/c21-16-4-2-1-3-15(16)14-7-8-24(10-14)11-19-22-20(23-27-19)13-5-6-17-18(9-13)26-12-25-17/h1-6,9,14H,7-8,10-12H2
• InChIKey: WXDGTUKSTAIBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4126315
• LogD (pH = 7.4): 4.0553184
• Log P: 4.4117513
• Molar Refractivity: 112.6342 cm^3
• Polarizability: 39.57733 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: 3.99
• LOG S: -3.25
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 4