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

• ChemBase ID: 516075
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)N)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCC(CC1)N
• InChI: InChI=1S/C19H27N3O3/c1-12-17(23-3)6-5-15(18(12)24-4)19-21-16(13(2)25-19)11-22-9-7-14(20)8-10-22/h5-6,14H,7-11,20H2,1-4H3
• InChIKey: VLIHXMUAUFLVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6446803
• LogD (pH = 7.4): -1.2073363
• Log P: 1.5715941
• Molar Refractivity: 108.3886 cm^3
• Polarizability: 38.521255 Å^3
• Polar Surface Area: 73.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.2
• LOG S: -2.59
• Polar Surface Area: 73.75 Å^2
• Rotatable Bonds: 5