{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}(thiophen-2-ylmethyl)amine

• ChemBase ID: 861216
• Molecular Formular: C23H22N2OS2
• Molecular Mass: 406.56358
• Monoisotopic Mass: 406.11735533
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNCc1sccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(SC)ccc2cc1CNCc1cccs1
• InChI: InChI=1S/C23H22N2OS2/c1-26-19-8-5-16(6-9-19)23-18(14-24-15-21-4-3-11-28-21)12-17-7-10-20(27-2)13-22(17)25-23/h3-13,24H,14-15H2,1-2H3
• InChIKey: FKUUAVKIQATYIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}(thiophen-2-ylmethyl)amine
• IUPAC Traditional name: {[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}(thiophen-2-ylmethyl)amine
• Synonyms: 1-[2-(4-methoxyphenyl)-7-(methylthio)-3-quinolinyl]-N-(2-thienylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8387892
• LogD (pH = 7.4): 4.373135
• Log P: 5.8302255
• Molar Refractivity: 118.7161 cm^3
• Polarizability: 48.847996 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.57
• LOG S: -5.07
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5