1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(2-methoxyethyl)piperidine

• ChemBase ID: 518762
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: c1(nc(c(o1)C)CN1C(CCOC)CCCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COCCC1CCCCN1Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C21H30N2O4/c1-15-19(14-23-11-6-5-7-16(23)10-12-24-2)22-21(27-15)18-13-17(25-3)8-9-20(18)26-4/h8-9,13,16H,5-7,10-12,14H2,1-4H3
• InChIKey: MCOHIWCWKOKLLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(2-methoxyethyl)piperidine
• IUPAC Traditional name: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(2-methoxyethyl)piperidine
• Synonyms: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(2-methoxyethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.04361226
• LogD (pH = 7.4): 1.7184399
• Log P: 2.7701123
• Molar Refractivity: 115.6867 cm^3
• Polarizability: 41.448452 Å^3
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.89
• LOG S: -2.45
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 5