N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethylbenzamide

• ChemBase ID: 470208
• Molecular Formular: C26H25NO3
• Molecular Mass: 399.4816
• Monoisotopic Mass: 399.18344367
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)c3c(cc(cc3)C)C)cc2)c(C(=O)C)cccc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C26H25NO3/c1-16-8-10-22(17(2)12-16)26(29)27-15-21-14-20-13-19(9-11-25(20)30-21)24-7-5-4-6-23(24)18(3)28/h4-13,21H,14-15H2,1-3H3,(H,27,29)
• InChIKey: VFUAYYGZWCTXPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethylbenzamide
• IUPAC Traditional name: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethylbenzamide
• Synonyms: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.386197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0229826
• LogD (pH = 7.4): 5.022983
• Log P: 5.022983
• Molar Refractivity: 119.1865 cm^3
• Polarizability: 46.469418 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.95
• LOG S: -7.14
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5