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

• ChemBase ID: 658107
• Molecular Formular: C24H23ClN2O4
• Molecular Mass: 438.90342
• Monoisotopic Mass: 438.13463491
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CC(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1
• InChI: InChI=1S/C24H23ClN2O4/c1-29-21-4-3-15(9-22(21)30-2)10-23(28)27-14-19-12-17-11-18(25)13-20(24(17)31-19)16-5-7-26-8-6-16/h3-9,11,13,19H,10,12,14H2,1-2H3,(H,27,28)
• InChIKey: UUCMMECZLYAXKB-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-(3,4-dimethoxyphenyl)acetamide
• IUPAC Traditional name: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-dimethoxyphenyl)acetamide
• Synonyms: N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-dimethoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.545685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4445755
• LogD (pH = 7.4): 3.489082
• Log P: 3.489688
• Molar Refractivity: 118.327 cm^3
• Polarizability: 47.223515 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.84
• LOG S: -6.06
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 5