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

• ChemBase ID: 343717
• Molecular Formular: C21H16ClFN2O2
• Molecular Mass: 382.8153432
• Monoisotopic Mass: 382.08843366
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ccncc1)CNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C21H16ClFN2O2/c22-16-8-15-10-18(12-25-21(26)14-2-1-3-17(23)9-14)27-20(15)19(11-16)13-4-6-24-7-5-13/h1-9,11,18H,10,12H2,(H,25,26)
• InChIKey: FBFDMHDWLAHEDS-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-fluorobenzamide
• IUPAC Traditional name: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-fluorobenzamide
• Synonyms: N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 101.5656 cm^3
• Polarizability: 39.78601 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.297854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9224546
• LogD (pH = 7.4): 3.9669611
• Log P: 3.967567

供应商提供(Chembridge)

• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 4.53
• LOG S: -6.67