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

• ChemBase ID: 371246
• Molecular Formular: C25H27NO3
• Molecular Mass: 389.48678
• Monoisotopic Mass: 389.19909373
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)CC3=CCCCC3)cc2)c(C(=O)C)cccc1
• Canonical SMILES: O=C(CC1=CCCCC1)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C25H27NO3/c1-17(27)22-9-5-6-10-23(22)19-11-12-24-20(14-19)15-21(29-24)16-26-25(28)13-18-7-3-2-4-8-18/h5-7,9-12,14,21H,2-4,8,13,15-16H2,1H3,(H,26,28)
• InChIKey: GDIYWDXEGKOCLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.293472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.03849
• LogD (pH = 7.4): 4.03849
• Log P: 4.03849
• Molar Refractivity: 115.0609 cm^3
• Polarizability: 45.480663 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.93
• LOG S: -6.29
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6