N-{[7-(4-cyclopropanecarbonylphenyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-dimethoxyphenyl)acetamide

• ChemBase ID: 377186
• Molecular Formular: C29H28FNO5
• Molecular Mass: 489.5347232
• Monoisotopic Mass: 489.19515122
• SMILES: c12c(c(ccc1c1ccc(C(=O)C3CC3)cc1)F)CC(O2)CNC(=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CC(=O)NCC1Cc2c(O1)c(ccc2F)c1ccc(cc1)C(=O)C1CC1
• InChI: InChI=1S/C29H28FNO5/c1-34-25-12-3-17(13-26(25)35-2)14-27(32)31-16-21-15-23-24(30)11-10-22(29(23)36-21)18-4-6-19(7-5-18)28(33)20-8-9-20/h3-7,10-13,20-21H,8-9,14-16H2,1-2H3,(H,31,32)
• InChIKey: DBVNCAZDEYFBKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4-cyclopropanecarbonylphenyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-dimethoxyphenyl)acetamide
• IUPAC Traditional name: N-{[7-(4-cyclopropanecarbonylphenyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-dimethoxyphenyl)acetamide
• Synonyms: N-({7-[4-(cyclopropylcarbonyl)phenyl]-4-fluoro-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(3,4-dimethoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616292
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5834613
• LogD (pH = 7.4): 4.5834613
• Log P: 4.5834613
• Molar Refractivity: 133.6975 cm^3
• Polarizability: 52.60283 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.54
• LOG S: -7.15
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7