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

• ChemBase ID: 704493
• Molecular Formular: C24H23ClN2O4S
• Molecular Mass: 470.96842
• Monoisotopic Mass: 470.10670591
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CSc1ccncc1
• Canonical SMILES: COc1ccc(c(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)CSc1ccncc1)OC
• InChI: InChI=1S/C24H23ClN2O4S/c1-29-17-3-4-22(30-2)20(12-17)15-9-16-10-18(31-24(16)21(25)11-15)13-27-23(28)14-32-19-5-7-26-8-6-19/h3-9,11-12,18H,10,13-14H2,1-2H3,(H,27,28)
• InChIKey: XQJWHUASCDLDDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.122506
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5448492
• LogD (pH = 7.4): 3.6453168
• Log P: 3.646806
• Molar Refractivity: 126.0105 cm^3
• Polarizability: 50.29494 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.39
• LOG S: -6.15
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 6