3-cyclopentyl-N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase ID: 364422
• Molecular Formular: C23H28FN3O2
• Molecular Mass: 397.4857232
• Monoisotopic Mass: 397.21655537
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)CCC1CCCC1)F
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C)CCC1CCCC1
• InChI: InChI=1S/C23H28FN3O2/c1-14-12-25-15(2)22(27-14)18-8-9-20(24)19-11-17(29-23(18)19)13-26-21(28)10-7-16-5-3-4-6-16/h8-9,12,16-17H,3-7,10-11,13H2,1-2H3,(H,26,28)
• InChIKey: QYWLMJHJQCKSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC Traditional name: 3-cyclopentyl-N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• Synonyms: 3-cyclopentyl-N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.891913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2423515
• LogD (pH = 7.4): 3.2423694
• Log P: 3.2423697
• Molar Refractivity: 108.5217 cm^3
• Polarizability: 43.34871 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.46
• LOG S: -6.31
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6