[1-(thiophen-2-yl)ethyl][(5,6,7-trimethoxy-2-phenylquinolin-3-yl)methyl]amine

• ChemBase ID: 356419
• Molecular Formular: C25H26N2O3S
• Molecular Mass: 434.55054
• Monoisotopic Mass: 434.1664137
• SMILES: n1c2c(c(c(c(c2)OC)OC)OC)cc(c1c1ccccc1)CNC(c1sccc1)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNC(c1cccs1)C)c(n2)c1ccccc1
• InChI: InChI=1S/C25H26N2O3S/c1-16(22-11-8-12-31-22)26-15-18-13-19-20(27-23(18)17-9-6-5-7-10-17)14-21(28-2)25(30-4)24(19)29-3/h5-14,16,26H,15H2,1-4H3
• InChIKey: JDUDVIVGEBKZFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(thiophen-2-yl)ethyl][(5,6,7-trimethoxy-2-phenylquinolin-3-yl)methyl]amine
• IUPAC Traditional name: [1-(thiophen-2-yl)ethyl][(5,6,7-trimethoxy-2-phenylquinolin-3-yl)methyl]amine
• Synonyms: 1-(2-thienyl)-N-[(5,6,7-trimethoxy-2-phenyl-3-quinolinyl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.268199
• LogD (pH = 7.4): 3.7552745
• Log P: 5.303241
• Molar Refractivity: 123.3024 cm^3
• Polarizability: 50.78342 Å^3
• Polar Surface Area: 52.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.45
• LOG S: -4.92
• Polar Surface Area: 52.61 Å^2
• Rotatable Bonds: 5