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

• ChemBase ID: 497206
• Molecular Formular: C23H23ClN4O
• Molecular Mass: 406.90792
• Monoisotopic Mass: 406.15603906
• SMILES: c1(nc(c(o1)C)CN1C(c2nc3c([nH]2)cccc3)CCCC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1nc2c([nH]1)cccc2)c1ccccc1Cl
• InChI: InChI=1S/C23H23ClN4O/c1-15-20(27-23(29-15)16-8-2-3-9-17(16)24)14-28-13-7-6-12-21(28)22-25-18-10-4-5-11-19(18)26-22/h2-5,8-11,21H,6-7,12-14H2,1H3,(H,25,26)
• InChIKey: WEEUVLMKEPQTFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.40065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.911029
• LogD (pH = 7.4): 4.8653092
• Log P: 4.9126024
• Molar Refractivity: 124.5814 cm^3
• Polarizability: 45.99787 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.83
• LOG S: -5.52
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4