3-{ethyl[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]amino}-1λ6-thiolane-1,1-dione

• ChemBase ID: 565573
• Molecular Formular: C13H19NO5S
• Molecular Mass: 301.35866
• Monoisotopic Mass: 301.09839371
• SMILES: S1(=O)(=O)CC(N(Cc2cc(=O)c(co2)OC)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C13H19NO5S/c1-3-14(10-4-5-20(16,17)9-10)7-11-6-12(15)13(18-2)8-19-11/h6,8,10H,3-5,7,9H2,1-2H3
• InChIKey: GQXDKUFRCMQRHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{ethyl[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{ethyl[(5-methoxy-4-oxopyran-2-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• Synonyms: 2-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}-5-methoxy-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7520282
• LogD (pH = 7.4): -0.5454039
• Log P: -0.54201657
• Molar Refractivity: 77.0433 cm^3
• Polarizability: 29.965342 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.45
• LOG S: -0.01
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5