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

• ChemBase ID: 510195
• Molecular Formular: C26H23N3O4
• Molecular Mass: 441.47852
• Monoisotopic Mass: 441.16885623
• SMILES: c1(oc(cc1)Oc1ccccc1)C(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)c1ccc(o1)Oc1ccccc1)C
• InChI: InChI=1S/C26H23N3O4/c1-16-14-27-17(2)25(29-16)18-8-9-22-19(12-18)13-21(31-22)15-28-26(30)23-10-11-24(33-23)32-20-6-4-3-5-7-20/h3-12,14,21H,13,15H2,1-2H3,(H,28,30)
• InChIKey: BTEQVCMZJIIPPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-phenoxyfuran-2-carboxamide
• IUPAC Traditional name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-phenoxyfuran-2-carboxamide
• Synonyms: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-phenoxy-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.832701
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3015296
• LogD (pH = 7.4): 3.3015628
• Log P: 3.3015633
• Molar Refractivity: 121.0835 cm^3
• Polarizability: 48.1094 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.65
• LOG S: -7.32
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6