N-{[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methyl}-2-ethylpyrimidine-5-carboxamide

• ChemBase ID: 497045
• Molecular Formular: C17H15ClN4O2
• Molecular Mass: 342.7796
• Monoisotopic Mass: 342.08835342
• SMILES: n1c(cc(o1)CNC(=O)c1cnc(nc1)CC)c1cc(Cl)ccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1onc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H15ClN4O2/c1-2-16-19-8-12(9-20-16)17(23)21-10-14-7-15(22-24-14)11-4-3-5-13(18)6-11/h3-9H,2,10H2,1H3,(H,21,23)
• InChIKey: HHYUATJYAQWBLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methyl}-2-ethylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methyl}-2-ethylpyrimidine-5-carboxamide
• Synonyms: N-{[3-(3-chlorophenyl)-5-isoxazolyl]methyl}-2-ethyl-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.867029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8898704
• LogD (pH = 7.4): 2.8898818
• Log P: 2.8898833
• Molar Refractivity: 91.4498 cm^3
• Polarizability: 35.22684 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -3.22
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5