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

• ChemBase ID: 561139
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2nc(oc2C)c2oc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(o1)c1oc(c(n1)CN1CCCCC1c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H24N4O2/c1-14-10-11-20(27-14)22-25-18(15(2)28-22)13-26-12-6-5-9-19(26)21-23-16-7-3-4-8-17(16)24-21/h3-4,7-8,10-11,19H,5-6,9,12-13H2,1-2H3,(H,23,24)
• InChIKey: WNKWQBRKESTFKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.400649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7028742
• LogD (pH = 7.4): 3.5346878
• Log P: 3.5683656
• Molar Refractivity: 117.3172 cm^3
• Polarizability: 42.755238 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.23
• LOG S: -4.98
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4