N'-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-N,N-dimethylbutanediamide

• ChemBase ID: 347075
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)CCC(=O)N(C)C)cc2)c(C(=O)C)cccc1
• Canonical SMILES: O=C(CCC(=O)N(C)C)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C23H26N2O4/c1-15(26)19-6-4-5-7-20(19)16-8-9-21-17(12-16)13-18(29-21)14-24-22(27)10-11-23(28)25(2)3/h4-9,12,18H,10-11,13-14H2,1-3H3,(H,24,27)
• InChIKey: FJDMNGZCBYMKFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-N,N-dimethylbutanediamide
• IUPAC Traditional name: N'-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-N,N-dimethylsuccinamide
• Synonyms: N'-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-N,N-dimethylsuccinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.249578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.607238
• LogD (pH = 7.4): 1.607238
• Log P: 1.607238
• Molar Refractivity: 110.9425 cm^3
• Polarizability: 43.942802 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.16
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7