{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}(2-phenylethyl)amine

• ChemBase ID: 703866
• Molecular Formular: C23H22N2S
• Molecular Mass: 358.49918
• Monoisotopic Mass: 358.15036971
• SMILES: n1c(c(cc2c1c(ccc2)C)CNCCc1ccccc1)c1sccc1
• Canonical SMILES: Cc1cccc2c1nc(c1cccs1)c(c2)CNCCc1ccccc1
• InChI: InChI=1S/C23H22N2S/c1-17-7-5-10-19-15-20(16-24-13-12-18-8-3-2-4-9-18)23(25-22(17)19)21-11-6-14-26-21/h2-11,14-15,24H,12-13,16H2,1H3
• InChIKey: YJAJQMKAAMAGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}(2-phenylethyl)amine
• IUPAC Traditional name: {[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}(2-phenylethyl)amine
• Synonyms: N-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-2-phenylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.806474
• LogD (pH = 7.4): 3.500937
• Log P: 6.0260286
• Molar Refractivity: 109.2902 cm^3
• Polarizability: 45.08027 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 5.68
• LOG S: -5.54
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 6