2-({[7-chloro-2-(2-phenylethoxy)quinolin-3-yl]methyl}amino)-2-methylpropan-1-ol

• ChemBase ID: 787479
• Molecular Formular: C22H25ClN2O2
• Molecular Mass: 384.8991
• Monoisotopic Mass: 384.16045573
• SMILES: n1c(c(cc2c1cc(cc2)Cl)CNC(CO)(C)C)OCCc1ccccc1
• Canonical SMILES: OCC(NCc1cc2ccc(cc2nc1OCCc1ccccc1)Cl)(C)C
• InChI: InChI=1S/C22H25ClN2O2/c1-22(2,15-26)24-14-18-12-17-8-9-19(23)13-20(17)25-21(18)27-11-10-16-6-4-3-5-7-16/h3-9,12-13,24,26H,10-11,14-15H2,1-2H3
• InChIKey: VTZCNYUURIJRKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[7-chloro-2-(2-phenylethoxy)quinolin-3-yl]methyl}amino)-2-methylpropan-1-ol
• IUPAC Traditional name: 2-({[7-chloro-2-(2-phenylethoxy)quinolin-3-yl]methyl}amino)-2-methylpropan-1-ol
• Synonyms: 2-({[7-chloro-2-(2-phenylethoxy)-3-quinolinyl]methyl}amino)-2-methyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.794558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9451228
• LogD (pH = 7.4): 3.6182005
• Log P: 4.750264
• Molar Refractivity: 109.5257 cm^3
• Polarizability: 44.052376 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.75
• LOG S: -5.2
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 8