N-{2-[(5,8-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}methanesulfonamide

• ChemBase ID: 827245
• Molecular Formular: C15H21N3O4S
• Molecular Mass: 339.40994
• Monoisotopic Mass: 339.12527717
• SMILES: S(=O)(=O)(NCCNc1nc2c(c(c1)C)c(ccc2OC)OC)C
• Canonical SMILES: COc1ccc(c2c1nc(NCCNS(=O)(=O)C)cc2C)OC
• InChI: InChI=1S/C15H21N3O4S/c1-10-9-13(16-7-8-17-23(4,19)20)18-15-12(22-3)6-5-11(21-2)14(10)15/h5-6,9,17H,7-8H2,1-4H3,(H,16,18)
• InChIKey: ZSFQMNGIKQYJPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(5,8-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}methanesulfonamide
• IUPAC Traditional name: N-{2-[(5,8-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}methanesulfonamide
• Synonyms: N-{2-[(5,8-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}methanesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.96
• LOG S: -4.2
• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 2
• LogD (pH = 5.5): 0.5717879
• LogD (pH = 7.4): 0.906491
• Log P: 0.9131166
• Molar Refractivity: 89.4488 cm^3
• Polarizability: 35.725227 Å^3
• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.479647
• H Acceptors: 6