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

• ChemBase ID: 497447
• Molecular Formular: C24H22N2O3S
• Molecular Mass: 418.50808
• Monoisotopic Mass: 418.13511357
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)CSc3ncccc3)cc2)c(C(=O)C)cccc1
• Canonical SMILES: O=C(CSc1ccccn1)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C24H22N2O3S/c1-16(27)20-6-2-3-7-21(20)17-9-10-22-18(12-17)13-19(29-22)14-26-23(28)15-30-24-8-4-5-11-25-24/h2-12,19H,13-15H2,1H3,(H,26,28)
• InChIKey: ITUZFIQKRPNUBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.835176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.507361
• LogD (pH = 7.4): 3.510173
• Log P: 3.510209
• Molar Refractivity: 118.9956 cm^3
• Polarizability: 47.139153 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.98
• LOG S: -5.95
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 7