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

• ChemBase ID: 521246
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C20H18N4O3/c1-13-16-8-7-15(26-2)9-18(16)27-19(13)20(25)22-10-14-5-3-4-6-17(14)24-12-21-11-23-24/h3-9,11-12H,10H2,1-2H3,(H,22,25)
• InChIKey: LGSAIPTWRAFGGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-methyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 6-methoxy-3-methyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-1-benzofuran-2-carboxamide
• Synonyms: 6-methoxy-3-methyl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.053475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6061115
• LogD (pH = 7.4): 2.6062076
• Log P: 2.6062088
• Molar Refractivity: 102.4045 cm^3
• Polarizability: 39.45063 Å^3
• Polar Surface Area: 82.18 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: 3.21
• LOG S: -4.58
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 5