N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide

• ChemBase ID: 552435
• Molecular Formular: C22H21FN2O2S
• Molecular Mass: 396.4777432
• Monoisotopic Mass: 396.13077714
• SMILES: c12c(cc(cc1c1cnccc1)F)CC(O2)CNC(=O)CCCc1sccc1
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(cc(c2)F)c1cccnc1)CCCc1cccs1
• InChI: InChI=1S/C22H21FN2O2S/c23-17-10-16-11-18(14-25-21(26)7-1-5-19-6-3-9-28-19)27-22(16)20(12-17)15-4-2-8-24-13-15/h2-4,6,8-10,12-13,18H,1,5,7,11,14H2,(H,25,26)
• InChIKey: TXBPXTROUIMZOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• IUPAC Traditional name: N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• Synonyms: N-{[5-fluoro-7-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(2-thienyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789859
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1042128
• LogD (pH = 7.4): 4.145152
• Log P: 4.145706
• Molar Refractivity: 107.0581 cm^3
• Polarizability: 42.317955 Å^3
• Polar Surface Area: 51.22 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: 4.01
• LOG S: -6.49
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7