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

• ChemBase ID: 378323
• Molecular Formular: C22H19ClN2O2
• Molecular Mass: 378.85146
• Monoisotopic Mass: 378.11350554
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)c1c(C)cccc1
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ccncc1)CNC(=O)c1ccccc1C
• InChI: InChI=1S/C22H19ClN2O2/c1-14-4-2-3-5-19(14)22(26)25-13-18-11-16-10-17(23)12-20(21(16)27-18)15-6-8-24-9-7-15/h2-10,12,18H,11,13H2,1H3,(H,25,26)
• InChIKey: XKDYPHXBBZRXTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.298233
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.293174
• LogD (pH = 7.4): 4.337681
• Log P: 4.3382864
• Molar Refractivity: 106.3904 cm^3
• Polarizability: 41.89978 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: 4.35
• LOG S: -6.65
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4