4-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-1,3-oxazole-5-carboxamide

• ChemBase ID: 572397
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(C(=O)NCc2c(N3CCN(c4c(C)cccc4)CC3)nccc2)c(nco1)C
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)c1ocnc1C
• InChI: InChI=1S/C22H25N5O2/c1-16-6-3-4-8-19(16)26-10-12-27(13-11-26)21-18(7-5-9-23-21)14-24-22(28)20-17(2)25-15-29-20/h3-9,15H,10-14H2,1-2H3,(H,24,28)
• InChIKey: FCBRVAYQYMVUJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: 4-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• Synonyms: 4-methyl-N-({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.021853
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8190765
• LogD (pH = 7.4): 2.4787183
• Log P: 2.5017881
• Molar Refractivity: 113.9991 cm^3
• Polarizability: 41.731693 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -5.49
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 5