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

• ChemBase ID: 688046
• Molecular Formular: C27H28N2O3
• Molecular Mass: 428.52282
• Monoisotopic Mass: 428.20999277
• SMILES: n1c2c(c(c(c(c2)OC)OC)OC)cc(c1c1ccccc1)CNCCc1ccccc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCCc1ccccc1)c(n2)c1ccccc1
• InChI: InChI=1S/C27H28N2O3/c1-30-24-17-23-22(26(31-2)27(24)32-3)16-21(25(29-23)20-12-8-5-9-13-20)18-28-15-14-19-10-6-4-7-11-19/h4-13,16-17,28H,14-15,18H2,1-3H3
• InChIKey: AZDZHBKBCRDFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenylethyl)[(5,6,7-trimethoxy-2-phenylquinolin-3-yl)methyl]amine
• IUPAC Traditional name: (2-phenylethyl)[(5,6,7-trimethoxy-2-phenylquinolin-3-yl)methyl]amine
• Synonyms: (2-phenylethyl)[(5,6,7-trimethoxy-2-phenyl-3-quinolinyl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0367813
• LogD (pH = 7.4): 2.707128
• Log P: 5.2624454
• Molar Refractivity: 126.7487 cm^3
• Polarizability: 52.130894 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: 5.43
• LOG S: -5.1
• Polar Surface Area: 52.61 Å^2
• Rotatable Bonds: 6