2-(dimethylamino)-N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase ID: 326640
• Molecular Formular: C24H25FN4O2
• Molecular Mass: 420.4793032
• Monoisotopic Mass: 420.19615428
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3F)C2)c(N(C)C)cccc1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CC(Oc2c(c1)F)CNC(=O)c1ccccc1N(C)C)C
• InChI: InChI=1S/C24H25FN4O2/c1-14-12-26-15(2)22(28-14)16-9-17-10-18(31-23(17)20(25)11-16)13-27-24(30)19-7-5-6-8-21(19)29(3)4/h5-9,11-12,18H,10,13H2,1-4H3,(H,27,30)
• InChIKey: MMNPUWJPNACZRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC Traditional name: 2-(dimethylamino)-N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• Synonyms: 2-(dimethylamino)-N-{[5-(3,6-dimethyl-2-pyrazinyl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.300074
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9021003
• LogD (pH = 7.4): 2.9024794
• Log P: 2.9024844
• Molar Refractivity: 117.8435 cm^3
• Polarizability: 45.38312 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: -7.25
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4