{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine

• ChemBase ID: 575153
• Molecular Formular: C17H17ClN4O
• Molecular Mass: 328.79608
• Monoisotopic Mass: 328.10908886
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(Cc1ncncc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)Cl)Cc1ccncn1
• InChI: InChI=1S/C17H17ClN4O/c1-12-16(10-22(2)9-15-6-7-19-11-20-15)21-17(23-12)13-4-3-5-14(18)8-13/h3-8,11H,9-10H2,1-2H3
• InChIKey: HYAUSUFDWMOGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• IUPAC Traditional name: {[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• Synonyms: 1-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.289139
• LogD (pH = 7.4): 2.641822
• Log P: 2.6488168
• Molar Refractivity: 100.5987 cm^3
• Polarizability: 35.06282 Å^3
• Polar Surface Area: 55.05 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: 2.69
• LOG S: -2.89
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 5