2-(1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1,3-benzoxazole

• ChemBase ID: 521715
• Molecular Formular: C24H22N4O2
• Molecular Mass: 398.45708
• Monoisotopic Mass: 398.17427596
• SMILES: c1(c2c(CN3CCC(c4nc5c(o4)cccc5)CC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: [nH]1nc(c(c1)CN1CCC(CC1)c1oc2c(n1)cccc2)c1oc2c(c1)cccc2
• InChI: InChI=1S/C24H22N4O2/c1-3-7-20-17(5-1)13-22(29-20)23-18(14-25-27-23)15-28-11-9-16(10-12-28)24-26-19-6-2-4-8-21(19)30-24/h1-8,13-14,16H,9-12,15H2,(H,25,27)
• InChIKey: AIOOCOCCXJSRNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1,3-benzoxazole
• Synonyms: 2-(1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0717372
• LogD (pH = 7.4): 2.7877114
• Log P: 4.070413
• Molar Refractivity: 114.6729 cm^3
• Polarizability: 47.42077 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: 4.29
• LOG S: -5.43
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4