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

• ChemBase ID: 629581
• Molecular Formular: C20H22ClNO4S
• Molecular Mass: 407.91098
• Monoisotopic Mass: 407.09580687
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CSC
• Canonical SMILES: CSCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cc(OC)ccc1OC
• InChI: InChI=1S/C20H22ClNO4S/c1-24-14-4-5-18(25-2)16(9-14)12-6-13-7-15(10-22-19(23)11-27-3)26-20(13)17(21)8-12/h4-6,8-9,15H,7,10-11H2,1-3H3,(H,22,23)
• InChIKey: ZMCKRDWKHTYCCJ-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-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)acetamide
• Synonyms: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4865952
• LogD (pH = 7.4): 3.486595
• Log P: 3.4865952
• Molar Refractivity: 108.2422 cm^3
• Polarizability: 43.459175 Å^3
• Polar Surface Area: 56.79 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: 4.11
• LOG S: -5.61
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4