1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(methoxymethyl)piperidine

• ChemBase ID: 471049
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: c1(nc(c(o1)C)CN1C(COC)CCCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COCC1CCCCN1Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C21H30N2O4/c1-14-19(25-4)10-9-17(20(14)26-5)21-22-18(15(2)27-21)12-23-11-7-6-8-16(23)13-24-3/h9-10,16H,6-8,11-13H2,1-5H3
• InChIKey: RXNKVXQJTUKDBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8756024
• LogD (pH = 7.4): 2.6215308
• Log P: 3.223574
• Molar Refractivity: 115.8625 cm^3
• Polarizability: 41.37076 Å^3
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.17
• LOG S: -2.75
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 4