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

• ChemBase ID: 380135
• Molecular Formular: C24H25FN4O2
• Molecular Mass: 420.4793032
• Monoisotopic Mass: 420.19615428
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)c1ccc(N(C)C)cc1)F
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c2c1OC(C2)CNC(=O)c1ccc(cc1)N(C)C)F)C
• InChI: InChI=1S/C24H25FN4O2/c1-14-12-26-15(2)22(28-14)19-9-10-21(25)20-11-18(31-23(19)20)13-27-24(30)16-5-7-17(8-6-16)29(3)4/h5-10,12,18H,11,13H2,1-4H3,(H,27,30)
• InChIKey: PKBOHIVOSJRHFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.68484
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8982704
• LogD (pH = 7.4): 2.902431
• Log P: 2.9024844
• Molar Refractivity: 117.8435 cm^3
• Polarizability: 45.38454 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.94
• LOG S: -6.92
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4