N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenoxypropanamide

• ChemBase ID: 352933
• Molecular Formular: C23H21ClN2O3
• Molecular Mass: 408.87744
• Monoisotopic Mass: 408.12407022
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1)CCOc1ccccc1
• InChI: InChI=1S/C23H21ClN2O3/c24-18-12-17-13-20(29-23(17)21(14-18)16-6-9-25-10-7-16)15-26-22(27)8-11-28-19-4-2-1-3-5-19/h1-7,9-10,12,14,20H,8,11,13,15H2,(H,26,27)
• InChIKey: SZQYWGPKFUBBHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenoxypropanamide
• IUPAC Traditional name: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenoxypropanamide
• Synonyms: N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.687368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6794946
• LogD (pH = 7.4): 3.7240012
• Log P: 3.7246068
• Molar Refractivity: 111.3402 cm^3
• Polarizability: 44.709106 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.69
• LOG S: -6.18
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 7