3-{ethyl[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]amino}-1λ6-thiolane-1,1-dione

• ChemBase ID: 562833
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: S1(=O)(=O)CC(N(Cc2c(nc3c(c2)cc(cc3)OC)O)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cc2cc(OC)ccc2nc1O
• InChI: InChI=1S/C17H22N2O4S/c1-3-19(14-6-7-24(21,22)11-14)10-13-8-12-9-15(23-2)4-5-16(12)18-17(13)20/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3,(H,18,20)
• InChIKey: VZNVEPMHGRDNCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{ethyl[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{ethyl[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• Synonyms: 3-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}-6-methoxyquinolin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.886339
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.32459792
• LogD (pH = 7.4): 1.1435331
• Log P: 1.3424097
• Molar Refractivity: 92.5792 cm^3
• Polarizability: 37.92027 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.28
• LOG S: -1.84
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5