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

• ChemBase ID: 854590
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: c1(nc(c(o1)C)CN(CC(C)C)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc(c(o1)C)CN(CC(C)C)C
• InChI: InChI=1S/C18H26N2O3/c1-12(2)10-20(4)11-16-13(3)23-18(19-16)15-8-7-14(21-5)9-17(15)22-6/h7-9,12H,10-11H2,1-6H3
• InChIKey: WNAMXVHVLUYZNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(2-methylpropyl)amine
• IUPAC Traditional name: {[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(2-methylpropyl)amine
• Synonyms: N-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,2-dimethyl-1-propanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 2.95
• LOG S: -2.48

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3485938
• LogD (pH = 7.4): 2.1185884
• Log P: 3.091298
• Molar Refractivity: 101.7098 cm^3
• Polarizability: 35.957825 Å^3
• Polar Surface Area: 47.73 Å^2