2,3,4-trimethoxy-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)benzamide

• ChemBase ID: 845775
• Molecular Formular: C26H27NO5S
• Molecular Mass: 465.56128
• Monoisotopic Mass: 465.16099397
• SMILES: c1(c(c(c(cc1)OC)OC)OC)C(=O)NCC1Oc2c(cc(c3ccc(SC)cc3)cc2)C1
• Canonical SMILES: CSc1ccc(cc1)c1ccc2c(c1)CC(O2)CNC(=O)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C26H27NO5S/c1-29-23-12-10-21(24(30-2)25(23)31-3)26(28)27-15-19-14-18-13-17(7-11-22(18)32-19)16-5-8-20(33-4)9-6-16/h5-13,19H,14-15H2,1-4H3,(H,27,28)
• InChIKey: OWAHLQGSJNPITR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trimethoxy-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)benzamide
• IUPAC Traditional name: 2,3,4-trimethoxy-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)benzamide
• Synonyms: 2,3,4-trimethoxy-N-({5-[4-(methylthio)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.593696
• LogD (pH = 7.4): 4.593696
• Log P: 4.593696
• Molar Refractivity: 130.8498 cm^3
• Polarizability: 51.60603 Å^3
• Polar Surface Area: 66.02 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: 4.77
• LOG S: -7.13
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4