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

• ChemBase ID: 319719
• Molecular Formular: C26H23N3O3
• Molecular Mass: 425.47912
• Monoisotopic Mass: 425.17394161
• SMILES: c12c(c3nc(cnc3C)C)cccc2CC(O1)CNC(=O)c1ccc(c2occc2)cc1
• Canonical SMILES: Cc1cnc(c(n1)c1cccc2c1OC(C2)CNC(=O)c1ccc(cc1)c1ccco1)C
• InChI: InChI=1S/C26H23N3O3/c1-16-14-27-17(2)24(29-16)22-6-3-5-20-13-21(32-25(20)22)15-28-26(30)19-10-8-18(9-11-19)23-7-4-12-31-23/h3-12,14,21H,13,15H2,1-2H3,(H,28,30)
• InChIKey: FPMANOWLHYSOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.562935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3591928
• LogD (pH = 7.4): 3.3592103
• Log P: 3.3592105
• Molar Refractivity: 120.7256 cm^3
• Polarizability: 48.760147 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.65
• LOG S: -7.21
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5