2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1-benzofuran-5-carboxamide

• ChemBase ID: 864287
• Molecular Formular: C18H16F3N3O2
• Molecular Mass: 363.3337496
• Monoisotopic Mass: 363.11946143
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)c1cc2cc(oc2cc1)C)(F)(F)F
• Canonical SMILES: Cc1nc(CCNC(=O)c2ccc3c(c2)cc(o3)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N3O2/c1-10-7-15(18(19,20)21)24-16(23-10)5-6-22-17(25)12-3-4-14-13(9-12)8-11(2)26-14/h3-4,7-9H,5-6H2,1-2H3,(H,22,25)
• InChIKey: BAFQKHQQABHSRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1-benzofuran-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1-benzofuran-5-carboxamide
• Synonyms: 2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3409238
• LogD (pH = 7.4): 3.3409417
• Log P: 3.340942
• Molar Refractivity: 89.7041 cm^3
• Polarizability: 33.624977 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -4.62
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5