3-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyl-1-benzofuran-2-carboxamide

• ChemBase ID: 320774
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-3-7-15-10-11-18-17(12-15)14(2)20(27-18)21(26)23-13-19-24-25-22(28-19)16-8-5-4-6-9-16/h4-6,8-12H,3,7,13H2,1-2H3,(H,23,26)
• InChIKey: ZQARXPZUSXNYEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyl-1-benzofuran-2-carboxamide
• Synonyms: 3-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.656357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8465164
• LogD (pH = 7.4): 3.8465164
• Log P: 3.8465164
• Molar Refractivity: 118.0029 cm^3
• Polarizability: 41.578686 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.5
• LOG S: -6.62
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4