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

• ChemBase ID: 585872
• Molecular Formular: C21H24FNO3S
• Molecular Mass: 389.4835632
• Monoisotopic Mass: 389.14609285
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)CC(CC)C)sc(cc1)C(=O)C
• Canonical SMILES: CCC(CC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C21H24FNO3S/c1-4-12(2)7-20(25)23-11-16-9-14-8-15(22)10-17(21(14)26-16)19-6-5-18(27-19)13(3)24/h5-6,8,10,12,16H,4,7,9,11H2,1-3H3,(H,23,25)
• InChIKey: CMIYGWSJAQRXHW-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-methylpentanamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylpentanamide
• Synonyms: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.48384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.070947
• LogD (pH = 7.4): 4.0709476
• Log P: 4.0709476
• Molar Refractivity: 103.7015 cm^3
• Polarizability: 41.07865 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: 4.77
• LOG S: -6.38
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6