2-chloro-N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase ID: 370608
• Molecular Formular: C22H19ClN2O2
• Molecular Mass: 378.85146
• Monoisotopic Mass: 378.11350554
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4ncc(cc4)C)cc3)C2)c(Cl)cccc1
• Canonical SMILES: Cc1ccc(nc1)c1ccc2c(c1)CC(O2)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H19ClN2O2/c1-14-6-8-20(24-12-14)15-7-9-21-16(10-15)11-17(27-21)13-25-22(26)18-4-2-3-5-19(18)23/h2-10,12,17H,11,13H2,1H3,(H,25,26)
• InChIKey: AWFNIVNPDSWORV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.575844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.626322
• LogD (pH = 7.4): 4.722745
• Log P: 4.724137
• Molar Refractivity: 106.0184 cm^3
• Polarizability: 41.91775 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.19
• LOG S: -6.92
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4