N-{2-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}methanesulfonamide

• ChemBase ID: 660855
• Molecular Formular: C15H21N3O4S
• Molecular Mass: 339.40994
• Monoisotopic Mass: 339.12527717
• SMILES: S(=O)(=O)(NCCNc1nc2c(cc(c(c2)OC)OC)c(c1)C)C
• Canonical SMILES: COc1cc2nc(NCCNS(=O)(=O)C)cc(c2cc1OC)C
• InChI: InChI=1S/C15H21N3O4S/c1-10-7-15(16-5-6-17-23(4,19)20)18-12-9-14(22-3)13(21-2)8-11(10)12/h7-9,17H,5-6H2,1-4H3,(H,16,18)
• InChIKey: YWTYNGAHWMCTJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}methanesulfonamide
• IUPAC Traditional name: N-{2-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}methanesulfonamide
• Synonyms: N-{2-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}methanesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 2.6
• LOG S: -3.9

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.485111
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6345641
• LogD (pH = 7.4): 0.64725685
• Log P: 0.9131166
• Molar Refractivity: 89.4488 cm^3
• Polarizability: 35.71703 Å^3
• Polar Surface Area: 89.55 Å^2