2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl}-6-chloro-1H-1,3-benzodiazole

• ChemBase ID: 355190
• Molecular Formular: C21H20ClN5O
• Molecular Mass: 393.8694
• Monoisotopic Mass: 393.13563797
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)C1N(Cc2nc(no2)Cc2ccccc2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H20ClN5O/c22-15-8-9-16-17(12-15)24-21(23-16)18-7-4-10-27(18)13-20-25-19(26-28-20)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,18H,4,7,10-11,13H2,(H,23,24)
• InChIKey: JNDIBGOITUVIEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl}-6-chloro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl}-5-chloro-3H-1,3-benzodiazole
• Synonyms: 2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-pyrrolidinyl}-6-chloro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.038758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1592655
• LogD (pH = 7.4): 4.5351186
• Log P: 4.5428047
• Molar Refractivity: 108.8313 cm^3
• Polarizability: 42.565777 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.77
• LOG S: -5.09
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5