N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}cyclopentanamine

• ChemBase ID: 502821
• Molecular Formular: C23H26N2OS
• Molecular Mass: 378.53034
• Monoisotopic Mass: 378.17658446
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNC1CCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(SC)ccc2cc1CNC1CCCC1
• InChI: InChI=1S/C23H26N2OS/c1-26-20-10-7-16(8-11-20)23-18(15-24-19-5-3-4-6-19)13-17-9-12-21(27-2)14-22(17)25-23/h7-14,19,24H,3-6,15H2,1-2H3
• InChIKey: VLLZEZIVMHAIRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}cyclopentanamine
• IUPAC Traditional name: N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}cyclopentanamine
• Synonyms: N-{[2-(4-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}cyclopentanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3204966
• LogD (pH = 7.4): 2.8850584
• Log P: 5.5475726
• Molar Refractivity: 113.6268 cm^3
• Polarizability: 47.300953 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.24
• LOG S: -4.71
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4