{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}[(3,4,5-trimethoxyphenyl)methyl]amine

• ChemBase ID: 357728
• Molecular Formular: C25H26N2O3S2
• Molecular Mass: 466.61554
• Monoisotopic Mass: 466.1384847
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNCc1cc(c(c(c1)OC)OC)OC)c1sccc1
• Canonical SMILES: COc1cc(CNCc2cc3ccc(cc3nc2c2cccs2)SC)cc(c1OC)OC
• InChI: InChI=1S/C25H26N2O3S2/c1-28-21-10-16(11-22(29-2)25(21)30-3)14-26-15-18-12-17-7-8-19(31-4)13-20(17)27-24(18)23-6-5-9-32-23/h5-13,26H,14-15H2,1-4H3
• InChIKey: WXTWKMSPEZIPNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}[(3,4,5-trimethoxyphenyl)methyl]amine
• IUPAC Traditional name: {[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}[(3,4,5-trimethoxyphenyl)methyl]amine
• Synonyms: 1-[7-(methylthio)-2-(2-thienyl)-3-quinolinyl]-N-(3,4,5-trimethoxybenzyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3774047
• LogD (pH = 7.4): 3.8991234
• Log P: 5.3791494
• Molar Refractivity: 131.6425 cm^3
• Polarizability: 53.831894 Å^3
• Polar Surface Area: 52.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.1
• LOG S: -5.02
• Polar Surface Area: 52.61 Å^2
• Rotatable Bonds: 5