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

• ChemBase ID: 384080
• Molecular Formular: C24H24FN3O2
• Molecular Mass: 405.4646632
• Monoisotopic Mass: 405.18525524
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)CCc1ccccc1)F
• Canonical SMILES: O=C(CCc1ccccc1)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C24H24FN3O2/c1-15-13-26-16(2)23(28-15)19-9-10-21(25)20-12-18(30-24(19)20)14-27-22(29)11-8-17-6-4-3-5-7-17/h3-7,9-10,13,18H,8,11-12,14H2,1-2H3,(H,27,29)
• InChIKey: NCHKOEUVOWXKBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.843021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2191565
• LogD (pH = 7.4): 3.2191744
• Log P: 3.2191746
• Molar Refractivity: 112.0673 cm^3
• Polarizability: 44.462746 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: 3.94
• LOG S: -6.33
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6