N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylsulfanyl)propanamide

• ChemBase ID: 590817
• Molecular Formular: C22H24FNO3S
• Molecular Mass: 401.4942632
• Monoisotopic Mass: 401.14609285
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)CCSC)c1cc(C(=O)C)ccc1F
• Canonical SMILES: CSCCC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C22H24FNO3S/c1-13-8-16-10-17(12-24-21(26)6-7-28-3)27-22(16)19(9-13)18-11-15(14(2)25)4-5-20(18)23/h4-5,8-9,11,17H,6-7,10,12H2,1-3H3,(H,24,26)
• InChIKey: FKHOZZUFRPVDNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylsulfanyl)propanamide
• Synonyms: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.809491
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8562324
• LogD (pH = 7.4): 3.8562324
• Log P: 3.8562324
• Molar Refractivity: 110.7724 cm^3
• Polarizability: 43.530003 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: 4.33
• LOG S: -6.33
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6