3,6-dimethyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1-benzofuran-2-carboxamide

• ChemBase ID: 666414
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H18N4O3/c1-12-6-7-14-13(2)18(26-16(14)11-12)20(25)22-10-8-17-23-19(24-27-17)15-5-3-4-9-21-15/h3-7,9,11H,8,10H2,1-2H3,(H,22,25)
• InChIKey: DZMDKMOMHWMTRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,6-dimethyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1-benzofuran-2-carboxamide
• Synonyms: 3,6-dimethyl-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.08442
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5490959
• LogD (pH = 7.4): 3.5490959
• Log P: 3.5490959
• Molar Refractivity: 110.9714 cm^3
• Polarizability: 38.85075 Å^3
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.2
• LOG S: -3.72
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 5