2,3-dimethoxy-N-[(4-methoxyphenyl)methyl]-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}benzamide

• ChemBase ID: 397731
• Molecular Formular: C32H30N2O4S2
• Molecular Mass: 570.7216
• Monoisotopic Mass: 570.16469945
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)SC)c2sccc2)Cc2ccc(cc2)OC)c(c(OC)ccc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cccc(c1OC)OC)Cc1cc2ccc(cc2nc1c1cccs1)SC
• InChI: InChI=1S/C32H30N2O4S2/c1-36-24-13-10-21(11-14-24)19-34(32(35)26-7-5-8-28(37-2)31(26)38-3)20-23-17-22-12-15-25(39-4)18-27(22)33-30(23)29-9-6-16-40-29/h5-18H,19-20H2,1-4H3
• InChIKey: ZVGSBMKBPNGTSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-N-[(4-methoxyphenyl)methyl]-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}benzamide
• IUPAC Traditional name: 2,3-dimethoxy-N-[(4-methoxyphenyl)methyl]-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}benzamide
• Synonyms: 2,3-dimethoxy-N-(4-methoxybenzyl)-N-{[7-(methylthio)-2-(2-thienyl)-3-quinolinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.843103
• LogD (pH = 7.4): 6.843264
• Log P: 6.843266
• Molar Refractivity: 161.8789 cm^3
• Polarizability: 64.719086 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.88
• LOG S: -7.18
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6