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

• ChemBase ID: 860575
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2nc(no2)CCC)CCC1
• Canonical SMILES: CCCc1noc(n1)CN1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C18H23N5O/c1-3-5-16-21-17(24-22-16)11-23-9-4-6-15(23)18-19-13-8-7-12(2)10-14(13)20-18/h7-8,10,15H,3-6,9,11H2,1-2H3,(H,19,20)
• InChIKey: QWKLDEJVTZQGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.613654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.259414
• LogD (pH = 7.4): 3.7307074
• Log P: 3.7415154
• Molar Refractivity: 93.5737 cm^3
• Polarizability: 36.555607 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: 2.97
• LOG S: -3.99
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3