7-fluoro-3-methyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1-benzofuran-2-carboxamide

• ChemBase ID: 575742
• Molecular Formular: C19H15FN4O2
• Molecular Mass: 350.3464032
• Monoisotopic Mass: 350.11790396
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C19H15FN4O2/c1-12-14-6-4-7-15(20)18(14)26-17(12)19(25)22-9-13-5-2-3-8-16(13)24-11-21-10-23-24/h2-8,10-11H,9H2,1H3,(H,22,25)
• InChIKey: XJBBBPWVBPZEEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-methyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 7-fluoro-3-methyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-1-benzofuran-2-carboxamide
• Synonyms: 7-fluoro-3-methyl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.106061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9064848
• LogD (pH = 7.4): 2.9065807
• Log P: 2.906582
• Molar Refractivity: 96.1577 cm^3
• Polarizability: 36.59735 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.4
• LOG S: -5.23
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 4