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

• ChemBase ID: 530527
• Molecular Formular: C27H27NO5
• Molecular Mass: 445.50698
• Monoisotopic Mass: 445.18892297
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)Cc3cc(c(cc3)OC)OC)cc2)c(C(=O)C)cccc1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C27H27NO5/c1-17(29)22-6-4-5-7-23(22)19-9-11-24-20(14-19)15-21(33-24)16-28-27(30)13-18-8-10-25(31-2)26(12-18)32-3/h4-12,14,21H,13,15-16H2,1-3H3,(H,28,30)
• InChIKey: LJXWJWGAHUEPBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.030522
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.660963
• LogD (pH = 7.4): 3.660963
• Log P: 3.660963
• Molar Refractivity: 126.0819 cm^3
• Polarizability: 50.002644 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.94
• LOG S: -5.74
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6