N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-benzofuran-2-carboxamide

• ChemBase ID: 478225
• Molecular Formular: C23H18N2O3
• Molecular Mass: 370.40062
• Monoisotopic Mass: 370.13174245
• SMILES: c1(oc2c(c1)cccc2)C(=O)NCC1Oc2c(c3ccncc3)cccc2C1
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)NCC1Oc2c(C1)cccc2c1ccncc1
• InChI: InChI=1S/C23H18N2O3/c26-23(21-13-16-4-1-2-7-20(16)28-21)25-14-18-12-17-5-3-6-19(22(17)27-18)15-8-10-24-11-9-15/h1-11,13,18H,12,14H2,(H,25,26)
• InChIKey: HLSKIZWSCKYMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-benzofuran-2-carboxamide
• Synonyms: N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2475185
• LogD (pH = 7.4): 3.2992334
• Log P: 3.2999449
• Molar Refractivity: 105.263 cm^3
• Polarizability: 42.69724 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -6.44
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4