N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenylprop-2-ynamide

• ChemBase ID: 554349
• Molecular Formular: C24H18FNO3S
• Molecular Mass: 419.4680232
• Monoisotopic Mass: 419.09914266
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)C#Cc2ccccc2)sc(cc1)C(=O)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(s1)C(=O)C)CNC(=O)C#Cc1ccccc1
• InChI: InChI=1S/C24H18FNO3S/c1-15(27)21-8-9-22(30-21)20-13-18(25)11-17-12-19(29-24(17)20)14-26-23(28)10-7-16-5-3-2-4-6-16/h2-6,8-9,11,13,19H,12,14H2,1H3,(H,26,28)
• InChIKey: PNZUZPAOMUVIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenylprop-2-ynamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenylprop-2-ynamide
• Synonyms: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenyl-2-propynamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.377095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5698047
• LogD (pH = 7.4): 4.569804
• Log P: 4.5698047
• Molar Refractivity: 111.1286 cm^3
• Polarizability: 44.0334 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: 4.96
• LOG S: -7.98
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6