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

• ChemBase ID: 472652
• Molecular Formular: C26H27NO5S
• Molecular Mass: 465.56128
• Monoisotopic Mass: 465.16099397
• SMILES: c1(c(cc(C(=O)NCC2Oc3c(cc(c4ccc(SC)cc4)cc3)C2)cc1OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)SC
• InChI: InChI=1S/C26H27NO5S/c1-29-23-13-19(14-24(30-2)25(23)31-3)26(28)27-15-20-12-18-11-17(7-10-22(18)32-20)16-5-8-21(33-4)9-6-16/h5-11,13-14,20H,12,15H2,1-4H3,(H,27,28)
• InChIKey: FDDJUIVIRXFCJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.332698
• 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: 51.603943 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: 4.84
• LOG S: -7.22
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4