N-(2-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-N-methylmethanesulfonamide

• ChemBase ID: 423104
• Molecular Formular: C14H18ClN3O3S
• Molecular Mass: 343.82902
• Monoisotopic Mass: 343.07574013
• SMILES: S(=O)(=O)(N(CCNCc1nc2c(c(c1)O)cccc2Cl)C)C
• Canonical SMILES: Clc1cccc2c1nc(CNCCN(S(=O)(=O)C)C)cc2O
• InChI: InChI=1S/C14H18ClN3O3S/c1-18(22(2,20)21)7-6-16-9-10-8-13(19)11-4-3-5-12(15)14(11)17-10/h3-5,8,16H,6-7,9H2,1-2H3,(H,17,19)
• InChIKey: CWTKPQNKRAUAEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-N-methylmethanesulfonamide
• IUPAC Traditional name: N-(2-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-N-methylmethanesulfonamide
• Synonyms: N-(2-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.917249
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.765485
• LogD (pH = 7.4): 0.6341326
• Log P: 0.81177825
• Molar Refractivity: 85.3821 cm^3
• Polarizability: 35.49117 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.11
• LOG S: -2.5
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5