2-(1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole

• ChemBase ID: 428332
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2nc(no2)c2occc2)CCC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN(C1)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C20H21N5O2/c1-13-5-2-7-15-18(13)23-19(21-15)14-6-3-9-25(11-14)12-17-22-20(24-27-17)16-8-4-10-26-16/h2,4-5,7-8,10,14H,3,6,9,11-12H2,1H3,(H,21,23)
• InChIKey: IUEXSUNISZJDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-4-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.759934
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0900968
• LogD (pH = 7.4): 3.2248454
• Log P: 3.7012181
• Molar Refractivity: 112.3804 cm^3
• Polarizability: 40.036728 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.25
• LOG S: -3.62
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4