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

• ChemBase ID: 421225
• Molecular Formular: C25H22FNO3S
• Molecular Mass: 435.5104832
• Monoisotopic Mass: 435.13044279
• SMILES: c12c(c(ccc1c1ccc(C(=O)C3CC3)cc1)F)CC(O2)CNC(=O)Cc1sccc1
• Canonical SMILES: O=C(Cc1cccs1)NCC1Cc2c(O1)c(ccc2F)c1ccc(cc1)C(=O)C1CC1
• InChI: InChI=1S/C25H22FNO3S/c26-22-10-9-20(15-3-5-16(6-4-15)24(29)17-7-8-17)25-21(22)12-18(30-25)14-27-23(28)13-19-2-1-11-31-19/h1-6,9-11,17-18H,7-8,12-14H2,(H,27,28)
• InChIKey: RMNCRLBXXBZTJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.619564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.811685
• LogD (pH = 7.4): 4.811685
• Log P: 4.811685
• Molar Refractivity: 117.661 cm^3
• Polarizability: 46.219 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.53
• LOG S: -7.27
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7