2-({[2-(ethanesulfonyl)ethyl]amino}methyl)-6,8-dimethylquinolin-4-ol

• ChemBase ID: 776069
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: c12c(nc(cc1O)CNCCS(=O)(=O)CC)c(cc(c2)C)C
• Canonical SMILES: CCS(=O)(=O)CCNCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C16H22N2O3S/c1-4-22(20,21)6-5-17-10-13-9-15(19)14-8-11(2)7-12(3)16(14)18-13/h7-9,17H,4-6,10H2,1-3H3,(H,18,19)
• InChIKey: VPADATDCBDJGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(ethanesulfonyl)ethyl]amino}methyl)-6,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 2-({[2-(ethanesulfonyl)ethyl]amino}methyl)-6,8-dimethylquinolin-4-ol
• Synonyms: 2-({[2-(ethylsulfonyl)ethyl]amino}methyl)-6,8-dimethylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.538893
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.38282907
• LogD (pH = 7.4): 1.5873867
• Log P: 1.6826884
• Molar Refractivity: 87.5014 cm^3
• Polarizability: 35.975506 Å^3
• Polar Surface Area: 79.29 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 2.45
• LOG S: -2.64
• Polar Surface Area: 79.29 Å^2