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

• ChemBase ID: 852708
• Molecular Formular: C22H24N4OS
• Molecular Mass: 392.51716
• Monoisotopic Mass: 392.16708241
• SMILES: c1(nc(c(o1)C)CN1CCC(c2nc3c([nH]2)cccc3)CC1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)c1nc2c([nH]1)cccc2)c1sccc1C
• InChI: InChI=1S/C22H24N4OS/c1-14-9-12-28-20(14)22-25-19(15(2)27-22)13-26-10-7-16(8-11-26)21-23-17-5-3-4-6-18(17)24-21/h3-6,9,12,16H,7-8,10-11,13H2,1-2H3,(H,23,24)
• InChIKey: OGDSYYSWRILXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.385101
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3712034
• LogD (pH = 7.4): 3.5182886
• Log P: 4.131932
• Molar Refractivity: 122.1177 cm^3
• Polarizability: 44.462597 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: 4.32
• LOG S: -5.87
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4