N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide

• ChemBase ID: 397898
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)C2CCOCC2)cc1
• Canonical SMILES: O=C(C1CCOCC1)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C21H25N3O3/c1-13-11-22-14(2)20(24-13)16-3-4-19-17(9-16)10-18(27-19)12-23-21(25)15-5-7-26-8-6-15/h3-4,9,11,15,18H,5-8,10,12H2,1-2H3,(H,23,25)
• InChIKey: QWASFHISYGVPOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide
• IUPAC Traditional name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide
• Synonyms: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.119565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.218536
• LogD (pH = 7.4): 1.2185694
• Log P: 1.2185699
• Molar Refractivity: 101.2787 cm^3
• Polarizability: 40.70184 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -4.63
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4