N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4-trimethoxybenzamide

• ChemBase ID: 624782
• Molecular Formular: C27H26N2O5S
• Molecular Mass: 490.57074
• Monoisotopic Mass: 490.15624294
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)c2c(c(c(cc2)OC)OC)OC)nc2c(s1)cccc2
• Canonical SMILES: COc1c(OC)ccc(c1OC)C(=O)NCC1Oc2c(C1)cc(cc2c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C27H26N2O5S/c1-15-11-16-13-17(14-28-26(30)18-9-10-21(31-2)25(33-4)24(18)32-3)34-23(16)19(12-15)27-29-20-7-5-6-8-22(20)35-27/h5-12,17H,13-14H2,1-4H3,(H,28,30)
• InChIKey: ZSPVUZBAPZOUIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4-trimethoxybenzamide
• IUPAC Traditional name: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4-trimethoxybenzamide
• Synonyms: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4-trimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916802
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.996593
• LogD (pH = 7.4): 4.9966702
• Log P: 4.996671
• Molar Refractivity: 144.1682 cm^3
• Polarizability: 53.1191 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.96
• LOG S: -7.2
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 4