1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyridin-2-yl)piperazine

• ChemBase ID: 370216
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c1(nc(c(o1)C)CN1CCN(c2ncccc2)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C23H28N4O2/c1-16-17(2)21(28-4)9-8-19(16)23-25-20(18(3)29-23)15-26-11-13-27(14-12-26)22-7-5-6-10-24-22/h5-10H,11-15H2,1-4H3
• InChIKey: ITOPPEYCLSKLRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyridin-2-yl)piperazine
• IUPAC Traditional name: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyridin-2-yl)piperazine
• Synonyms: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6030834
• LogD (pH = 7.4): 4.0599027
• Log P: 4.146534
• Molar Refractivity: 126.29 cm^3
• Polarizability: 44.23378 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.03
• LOG S: -4.64
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 4