N,3-dimethyl-N-(oxan-4-yl)-5-propyl-1-benzofuran-2-carboxamide

• ChemBase ID: 476510
• Molecular Formular: C19H25NO3
• Molecular Mass: 315.4067
• Monoisotopic Mass: 315.18344367
• SMILES: c1(C(=O)N(C2CCOCC2)C)c(c2c(o1)ccc(c2)CCC)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C19H25NO3/c1-4-5-14-6-7-17-16(12-14)13(2)18(23-17)19(21)20(3)15-8-10-22-11-9-15/h6-7,12,15H,4-5,8-11H2,1-3H3
• InChIKey: AGUKNNQFXUUAOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-dimethyl-N-(oxan-4-yl)-5-propyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N,3-dimethyl-N-(oxan-4-yl)-5-propyl-1-benzofuran-2-carboxamide
• Synonyms: N,3-dimethyl-5-propyl-N-(tetrahydro-2H-pyran-4-yl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.227529
• LogD (pH = 7.4): 3.227529
• Log P: 3.227529
• Molar Refractivity: 91.4083 cm^3
• Polarizability: 35.768806 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -4.21
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 2