2-[({2-[2-(benzenesulfonyl)ethoxy]-7-chloroquinolin-3-yl}methyl)amino]ethan-1-ol

• ChemBase ID: 350400
• Molecular Formular: C20H21ClN2O4S
• Molecular Mass: 420.90974
• Monoisotopic Mass: 420.09105584
• SMILES: S(=O)(=O)(CCOc1nc2c(cc1CNCCO)ccc(c2)Cl)c1ccccc1
• Canonical SMILES: OCCNCc1cc2ccc(cc2nc1OCCS(=O)(=O)c1ccccc1)Cl
• InChI: InChI=1S/C20H21ClN2O4S/c21-17-7-6-15-12-16(14-22-8-9-24)20(23-19(15)13-17)27-10-11-28(25,26)18-4-2-1-3-5-18/h1-7,12-13,22,24H,8-11,14H2
• InChIKey: NKHWWKAGONWGMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({2-[2-(benzenesulfonyl)ethoxy]-7-chloroquinolin-3-yl}methyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[({2-[2-(benzenesulfonyl)ethoxy]-7-chloroquinolin-3-yl}methyl)amino]ethanol
• Synonyms: 2-[({7-chloro-2-[2-(phenylsulfonyl)ethoxy]-3-quinolinyl}methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.600885
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.29808715
• LogD (pH = 7.4): 2.03134
• Log P: 2.8341968
• Molar Refractivity: 108.6971 cm^3
• Polarizability: 44.566402 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.48
• LOG S: -4.03
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 9