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

• ChemBase ID: 383711
• Molecular Formular: C20H17ClN4O3
• Molecular Mass: 396.82698
• Monoisotopic Mass: 396.0989181
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCCc1nc(no1)c1cnccc1
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H17ClN4O3/c1-11-8-14-12(2)17(27-18(14)15(21)9-11)20(26)23-7-5-16-24-19(25-28-16)13-4-3-6-22-10-13/h3-4,6,8-10H,5,7H2,1-2H3,(H,23,26)
• InChIKey: HDIWFFHFFKMZFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3,5-dimethyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 7-chloro-3,5-dimethyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1-benzofuran-2-carboxamide
• Synonyms: 7-chloro-3,5-dimethyl-N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.100393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.720385
• LogD (pH = 7.4): 3.7260976
• Log P: 3.726171
• Molar Refractivity: 116.1482 cm^3
• Polarizability: 40.756893 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: 2.86
• LOG S: -6.29
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 5